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编号: 417106
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 13.104192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36118904
• LogD (pH = 7.4): 2.0568755
• Log P: 2.5110939
• 摩尔折射率: 130.4069 cm^3
• 极化性: 48.790092 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.74
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5