methyl 3-[(2-fluorophenyl)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: 646960
• 分子式: C25H32FN3O4
• 平均质量: 457.5376832
• 单一同位素质量: 457.23768474
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(F)cccc1)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C25H32FN3O4/c1-32-25(31)24-21-9-12-28(18-19-7-3-4-8-20(19)26)13-14-29(21)23(30)17-22(24)33-16-15-27-10-5-2-6-11-27/h3-4,7-8,17H,2,5-6,9-16,18H2,1H3
• InChIKey: HIEUOXDYOPHHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-fluorophenyl)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-fluorophenyl)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-fluorobenzyl)-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): -2.347055
• LogD (pH = 7.4): 0.6700604
• Log P: 2.2571628
• 摩尔折射率: 127.3299 cm^3
• 极化性: 48.04329 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: 3.72
• LOG S: -2.11
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7