methyl 3-[(2-chloro-6-fluorophenyl)methyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 714305
• 分子式: C23H26ClFN2O4
• 平均质量: 448.9149432
• 单一同位素质量: 448.15651322
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(F)cccc1Cl)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H26ClFN2O4/c1-30-23(29)22-19-9-10-26(14-16-17(24)7-4-8-18(16)25)11-12-27(19)21(28)13-20(22)31-15-5-2-3-6-15/h4,7-8,13,15H,2-3,5-6,9-12,14H2,1H3
• InChIKey: RJSIAQBGYAIPHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-chloro-6-fluorophenyl)methyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2-chloro-6-fluorophenyl)methyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-chloro-6-fluorobenzyl)-9-(cyclopentyloxy)-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): 2.4832408
• LogD (pH = 7.4): 3.3136601
• Log P: 3.3468988
• 摩尔折射率: 118.3868 cm^3
• 极化性: 44.760574 Å^3
• 极化表面积: 59.08 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: 4.57
• LOG S: -3.17
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5