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

• ChemBase编号: 418559
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccccc1)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C25H29N3O4/c1-18(21-10-7-15-32-21)26(2)25(30)24-20-11-12-27(17-19-8-5-4-6-9-19)13-14-28(20)23(29)16-22(24)31-3/h4-10,15-16,18H,11-14,17H2,1-3H3
• InChIKey: BOXVCVABTQNJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-benzyl-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-benzyl-N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34748116
• LogD (pH = 7.4): 1.3153793
• Log P: 1.7079271
• 摩尔折射率: 125.2212 cm^3
• 极化性: 47.10371 Å^3
• 极化表面积: 66.23 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: 0
• Log P: 2.7
• LOG S: -2.88
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 5