methyl 3-(2-chlorobenzoyl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 324942
• 分子式: C26H24ClFN2O5
• 平均质量: 498.9305632
• 单一同位素质量: 498.13577778
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(Cl)cccc1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C26H24ClFN2O5/c1-34-26(33)24-21-10-12-29(25(32)18-7-3-4-8-19(18)27)13-14-30(21)23(31)16-22(24)35-15-11-17-6-2-5-9-20(17)28/h2-9,16H,10-15H2,1H3
• InChIKey: ACTJGZYKOSRXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzoyl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-chlorobenzoyl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-chlorobenzoyl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3619268
• LogD (pH = 7.4): 3.3619268
• Log P: 3.3619268
• 摩尔折射率: 131.6703 cm^3
• 极化性: 48.983303 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -6.24
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6