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

• ChemBase编号: 375511
• 分子式: C28H29FN2O5
• 平均质量: 492.5386632
• 单一同位素质量: 492.20605026
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCC2)cc1)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C28H29FN2O5/c1-34-28(33)27-23-8-11-30(18-19-6-7-24-21(16-19)10-15-35-24)12-13-31(23)26(32)17-25(27)36-14-9-20-4-2-3-5-22(20)29/h2-7,16-17H,8-15,18H2,1H3
• InChIKey: UUYVAWDBAKHIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-[2-(2-fluorophenyl)ethoxy]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2734425
• LogD (pH = 7.4): 2.918501
• Log P: 3.2835038
• 摩尔折射率: 136.3092 cm^3
• 极化性: 51.110847 Å^3
• 极化表面积: 68.31 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: 4.54
• LOG S: -4.7
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7