3-[(3,4-dimethylphenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 417106
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(c(cc1)C)C)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C26H31N3O4/c1-17-7-8-20(14-18(17)2)16-28-10-9-21-25(23(32-4)15-24(30)29(21)12-11-28)26(31)27-19(3)22-6-5-13-33-22/h5-8,13-15,19H,9-12,16H2,1-4H3,(H,27,31)
• InChIKey: YWIHBJJYPBAPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dimethylphenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[(3,4-dimethylphenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(3,4-dimethylbenzyl)-N-[1-(2-furyl)ethyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.104192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36118904
• LogD (pH = 7.4): 2.0568755
• Log P: 2.5110939
• Molar Refractivity: 130.4069 cm^3
• Polarizability: 48.790092 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.71
• LOG S: -4.74
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 5