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6-tert-butyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-oxo-2,3-dihydropyrimidine-4-carboxamide

ChemBase ID: 460247
Molecular Formular: C19H23N3O3
Molecular Mass: 341.40422
Monoisotopic Mass: 341.17394161
SMILES and InChIs

SMILES:
n1c(=O)[nH]c(cc1C(C)(C)C)C(=O)NCC1Cc2c(OC1)cccc2
Canonical SMILES:
O=C(c1cc(nc(=O)[nH]1)C(C)(C)C)NCC1COc2c(C1)cccc2
InChI:
InChI=1S/C19H23N3O3/c1-19(2,3)16-9-14(21-18(24)22-16)17(23)20-10-12-8-13-6-4-5-7-15(13)25-11-12/h4-7,9,12H,8,10-11H2,1-3H3,(H,20,23)(H,21,22,24)
InChIKey:
OATCXFPKIFPCCR-UHFFFAOYSA-N

Cite this record

CBID:460247 http://www.chembase.cn/molecule-460247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-tert-butyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-oxo-2,3-dihydropyrimidine-4-carboxamide
IUPAC Traditional name
6-tert-butyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-oxo-3H-pyrimidine-4-carboxamide
Synonyms
6-tert-butyl-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-oxo-2,3-dihydropyrimidine-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.566622  H Acceptors
H Donor LogD (pH = 5.5) 2.2416935 
LogD (pH = 7.4) 2.2167587  Log P 2.2420247 
Molar Refractivity 95.7539 cm3 Polarizability 36.39754 Å3
Polar Surface Area 79.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.94  LOG S -2.49 
Polar Surface Area 84.08 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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