methyl 3-cyclopentanecarbonyl-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: 319717
• 分子式: C25H29FN2O5
• 平均质量: 456.5065632
• 单一同位素质量: 456.20605026
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CCCC1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)C1CCCC1
• InChI: InChI=1S/C25H29FN2O5/c1-32-25(31)23-20-10-12-27(24(30)18-7-2-3-8-18)13-14-28(20)22(29)16-21(23)33-15-11-17-6-4-5-9-19(17)26/h4-6,9,16,18H,2-3,7-8,10-15H2,1H3
• InChIKey: PTMHTLINYIXPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclopentanecarbonyl-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-cyclopentanecarbonyl-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(cyclopentylcarbonyl)-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): 2.5726404
• LogD (pH = 7.4): 2.5726414
• Log P: 2.5726414
• 摩尔折射率: 122.7962 cm^3
• 极化性: 46.17273 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: 3.01
• LOG S: -4.82
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6