methyl 3-[(4-fluoro-3-methoxyphenyl)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: 368727
• 分子式: C26H28FN3O5
• 平均质量: 481.5160232
• 单一同位素质量: 481.20129923
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)F)OC)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C26H28FN3O5/c1-33-22-15-18(6-7-20(22)27)17-29-11-8-21-25(26(32)34-2)23(16-24(31)30(21)13-12-29)35-14-9-19-5-3-4-10-28-19/h3-7,10,15-16H,8-9,11-14,17H2,1-2H3
• InChIKey: BXZOMQOJDXUKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-fluoro-3-methoxyphenyl)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-[(4-fluoro-3-methoxyphenyl)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-(4-fluoro-3-methoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.43854547
• LogD (pH = 7.4): 1.9294515
• Log P: 2.0557663
• 摩尔折射率: 130.2649 cm^3
• 极化性: 49.197964 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.8
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 7