4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 754347
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(nccc1OC)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C18H19N3O4/c1-20-14-7-5-4-6-12(14)18(23)21(11-16(20)22)10-13-17(25-3)15(24-2)8-9-19-13/h4-9H,10-11H2,1-3H3
• InChIKey: STFJNXPYHCCASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• Synonyms: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.12966281
• LogD (pH = 7.4): 0.34364665
• Log P: 0.34727374
• Molar Refractivity: 91.2095 cm^3
• Polarizability: 34.76276 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.2
• LOG S: -3.17
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4