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4-(2-cyclopropylquinoline-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

ChemBase ID: 341313
Molecular Formular: C28H32N4O3
Molecular Mass: 472.57868
Monoisotopic Mass: 472.2474409
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(nc3c2cccc3)C2CC2)CC(=O)N(CC(C1)OCc1cnccc1)CC(C)C
Canonical SMILES:
CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1cc(nc2c1cccc2)C1CC1)C
InChI:
InChI=1S/C28H32N4O3/c1-19(2)14-31-15-22(35-18-20-6-5-11-29-13-20)16-32(17-27(31)33)28(34)24-12-26(21-9-10-21)30-25-8-4-3-7-23(24)25/h3-8,11-13,19,21-22H,9-10,14-18H2,1-2H3
InChIKey:
NLYXGDLYVKOGAO-UHFFFAOYSA-N

Cite this record

CBID:341313 http://www.chembase.cn/molecule-341313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-cyclopropylquinoline-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
IUPAC Traditional name
4-(2-cyclopropylquinoline-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
Synonyms
4-[(2-cyclopropyl-4-quinolinyl)carbonyl]-1-isobutyl-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 18.433388  H Acceptors
H Donor LogD (pH = 5.5) 2.9892337 
LogD (pH = 7.4) 3.049979  Log P 3.0508225 
Molar Refractivity 133.4866 cm3 Polarizability 52.774864 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.66  LOG S -4.75 
Polar Surface Area 75.63 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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