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

• ChemBase编号: 347778
• 分子式: C25H25FN2O5S
• 平均质量: 484.5398032
• 单一同位素质量: 484.14682113
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cscc1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccsc1
• InChI: InChI=1S/C25H25FN2O5S/c1-32-25(31)24-20-6-9-27(22(29)14-17-8-13-34-16-17)10-11-28(20)23(30)15-21(24)33-12-7-18-4-2-3-5-19(18)26/h2-5,8,13,15-16H,6-7,9-12,14H2,1H3
• InChIKey: VLAQRDAOSJQXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[2-(thiophen-3-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[2-(thiophen-3-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(3-thienylacetyl)-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): 2.5184894
• LogD (pH = 7.4): 2.5184896
• Log P: 2.5184896
• 摩尔折射率: 128.0227 cm^3
• 极化性: 47.8091 Å^3
• 极化表面积: 76.15 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: 4.59
• LOG S: -5.43
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7