methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 475860
• 分子式: C25H25F2N3O4
• 平均质量: 469.4805064
• 单一同位素质量: 469.18131274
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(F)cccc1F)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)Cc1c(F)cccc1F
• InChI: InChI=1S/C25H25F2N3O4/c1-33-25(32)24-21-8-11-29(16-18-19(26)6-4-7-20(18)27)12-13-30(21)23(31)15-22(24)34-14-9-17-5-2-3-10-28-17/h2-7,10,15H,8-9,11-14,16H2,1H3
• InChIKey: LFPSCLADSVZHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,6-difluorobenzyl)-7-oxo-9-[2-(2-pyridinyl)ethoxy]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3409706
• LogD (pH = 7.4): 2.322891
• Log P: 2.3561394
• 摩尔折射率: 124.0181 cm^3
• 极化性: 46.377785 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.93
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7