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1-benzyl-4-(2,6-dimethoxypyridine-3-carbonyl)-1,4-diazepan-6-ol

ChemBase ID: 470126
Molecular Formular: C20H25N3O4
Molecular Mass: 371.4302
Monoisotopic Mass: 371.1845063
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(CN(Cc3ccccc3)CC2)O)c(nc(cc1)OC)OC
Canonical SMILES:
COc1nc(OC)ccc1C(=O)N1CCN(CC(C1)O)Cc1ccccc1
InChI:
InChI=1S/C20H25N3O4/c1-26-18-9-8-17(19(21-18)27-2)20(25)23-11-10-22(13-16(24)14-23)12-15-6-4-3-5-7-15/h3-9,16,24H,10-14H2,1-2H3
InChIKey:
RMGRWFQGOSVPPS-UHFFFAOYSA-N

Cite this record

CBID:470126 http://www.chembase.cn/molecule-470126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-4-(2,6-dimethoxypyridine-3-carbonyl)-1,4-diazepan-6-ol
IUPAC Traditional name
1-benzyl-4-(2,6-dimethoxypyridine-3-carbonyl)-1,4-diazepan-6-ol
Synonyms
1-benzyl-4-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-1,4-diazepan-6-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33901710 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.496037  H Acceptors
H Donor LogD (pH = 5.5) 0.021639794 
LogD (pH = 7.4) 1.5916475  Log P 1.868396 
Molar Refractivity 102.9515 cm3 Polarizability 39.38125 Å3
Polar Surface Area 75.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.17  LOG S -3.76 
Polar Surface Area 75.13 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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