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

• ChemBase编号: 400400
• 分子式: C25H31F2N3O4
• 平均质量: 475.5281464
• 单一同位素质量: 475.22826293
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(F)cccc1F)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)Cc1c(F)cccc1F
• InChI: InChI=1S/C25H31F2N3O4/c1-33-25(32)24-21-8-11-29(17-18-19(26)6-5-7-20(18)27)12-13-30(21)23(31)16-22(24)34-15-14-28-9-3-2-4-10-28/h5-7,16H,2-4,8-15,17H2,1H3
• InChIKey: DMBJWEREVBVSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-[2-(piperidin-1-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-(piperidin-1-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-(1-piperidinyl)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): -1.5359586
• LogD (pH = 7.4): 0.9240193
• Log P: 2.3998647
• 摩尔折射率: 127.5463 cm^3
• 极化性: 47.75664 Å^3
• 极化表面积: 62.32 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: 3.86
• LOG S: -2.12
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7