4-benzyl-3-ethyl-1-(5-methoxy-4-oxo-1,4-dihydropyridine-2-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 736393
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: N1(C(=O)CCN(C(=O)c2cc(=O)c(c[nH]2)OC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C21H25N3O4/c1-3-16-14-23(21(27)17-11-18(25)19(28-2)12-22-17)10-9-20(26)24(16)13-15-7-5-4-6-8-15/h4-8,11-12,16H,3,9-10,13-14H2,1-2H3,(H,22,25)
• InChIKey: YJBUGHZORVHWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(5-methoxy-4-oxo-1,4-dihydropyridine-2-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[(5-methoxy-4-oxo-1,4-dihydropyridin-2-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.245418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2551669
• LogD (pH = 7.4): 1.2493815
• Log P: 1.2552419
• Molar Refractivity: 107.2419 cm^3
• Polarizability: 40.345943 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -3.42
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5