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

• ChemBase编号: 365741
• 分子式: C24H25FN2O4S
• 平均质量: 456.5297032
• 单一同位素质量: 456.15190651
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(F)cc1)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN2O4S/c1-30-24(29)23-20-8-10-26(16-17-4-6-18(25)7-5-17)11-12-27(20)22(28)15-21(23)31-13-9-19-3-2-14-32-19/h2-7,14-15H,8-13,16H2,1H3
• InChIKey: KCUDVRCRZCUDDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-fluorophenyl)methyl]-7-oxo-9-[2-(thiophen-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-fluorophenyl)methyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-fluorobenzyl)-7-oxo-9-[2-(2-thienyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6501218
• LogD (pH = 7.4): 3.116519
• Log P: 3.314168
• 摩尔折射率: 123.5367 cm^3
• 极化性: 46.231 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.52
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7