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

• ChemBase编号: 334934
• 分子式: C23H25FN4O4
• 平均质量: 440.4674032
• 单一同位素质量: 440.18598352
• SMILES: c12c(c(cc(=O)n1CCN(Cc1ncc[nH]1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C23H25FN4O4/c1-31-23(30)22-18-6-10-27(15-20-25-8-9-26-20)11-12-28(18)21(29)14-19(22)32-13-7-16-4-2-3-5-17(16)24/h2-5,8-9,14H,6-7,10-13,15H2,1H3,(H,25,26)
• InChIKey: PZBLOWSTCXDFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(1H-imidazol-2-ylmethyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 12.618466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.581322
• LogD (pH = 7.4): 1.3191952
• Log P: 1.3559829
• 摩尔折射率: 118.8182 cm^3
• 极化性: 44.41002 Å^3
• 极化表面积: 87.76 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: 1
• Log P: 2.31
• LOG S: -3.95
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 7