3-(3-fluorobenzoyl)-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: 447014
• 分子式: C25H26FN3O5
• 平均质量: 467.4894432
• 单一同位素质量: 467.18564917
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1cc(F)ccc1)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C25H26FN3O5/c1-16(20-8-5-13-34-20)27(2)25(32)23-19-9-10-28(24(31)17-6-4-7-18(26)14-17)11-12-29(19)22(30)15-21(23)33-3/h4-8,13-16H,9-12H2,1-3H3
• InChIKey: SBRRUXFZXQTNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorobenzoyl)-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-(3-fluorobenzoyl)-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-(3-fluorobenzoyl)-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): 1.2072225
• LogD (pH = 7.4): 1.2072247
• Log P: 1.2072247
• 摩尔折射率: 125.7667 cm^3
• 极化性: 46.320583 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -4.15
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 4