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

• ChemBase编号: 395390
• 分子式: C25H23F3N2O4
• 平均质量: 472.4563296
• 单一同位素质量: 472.16099189
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(ccc(c1)F)F)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1cc(F)ccc1F
• InChI: InChI=1S/C25H23F3N2O4/c1-33-25(32)24-21-8-9-29(14-17-12-19(27)6-7-20(17)28)10-11-30(21)23(31)13-22(24)34-15-16-2-4-18(26)5-3-16/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: VDALXTBDHKMBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,5-difluorophenyl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2,5-difluorophenyl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,5-difluorobenzyl)-9-[(4-fluorobenzyl)oxy]-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): 2.4400456
• LogD (pH = 7.4): 3.355867
• Log P: 3.398029
• 摩尔折射率: 122.2142 cm^3
• 极化性: 45.21935 Å^3
• 极化表面积: 59.08 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: 4.44
• LOG S: -4.65
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6