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

• ChemBase编号: 622544
• 分子式: C23H23FN4O6
• 平均质量: 470.4503232
• 单一同位素质量: 470.1601627
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nonc1C)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)c1nonc1C
• InChI: InChI=1S/C23H23FN4O6/c1-14-21(26-34-25-14)22(30)27-9-7-17-20(23(31)32-2)18(13-19(29)28(17)11-10-27)33-12-8-15-5-3-4-6-16(15)24/h3-6,13H,7-12H2,1-2H3
• InChIKey: MRUVUDMZHCJFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-oxo-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]-3-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-7-oxo-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): 0.863948
• LogD (pH = 7.4): 0.8639479
• Log P: 0.8639479
• 摩尔折射率: 121.4556 cm^3
• 极化性: 44.119297 Å^3
• 极化表面积: 115.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.04
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 6