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

• ChemBase编号: 440973
• 分子式: C27H25FN2O5
• 平均质量: 476.4962032
• 单一同位素质量: 476.17475013
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc3c(c1)cccc3)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C27H25FN2O5/c1-33-27(32)26-22-10-11-29(16-21-14-19-4-2-3-5-23(19)35-21)12-13-30(22)25(31)15-24(26)34-17-18-6-8-20(28)9-7-18/h2-9,14-15H,10-13,16-17H2,1H3
• InChIKey: TUZZUJXTZFMOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-benzofuran-2-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1-benzofuran-2-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1-benzofuran-2-ylmethyl)-9-[(4-fluorobenzyl)oxy]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9549515
• LogD (pH = 7.4): 2.6757574
• Log P: 3.1917498
• 摩尔折射率: 130.5 cm^3
• 极化性: 50.14367 Å^3
• 极化表面积: 72.22 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: 6
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.49
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6