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

• ChemBase编号: 389648
• 分子式: C29H28N2O5
• 平均质量: 484.54302
• 单一同位素质量: 484.19982201
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc3c(c1)cccc3)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C29H28N2O5/c1-34-29(33)28-24-10-11-30(18-23-16-21-8-4-5-9-25(21)36-23)12-13-31(24)27(32)17-26(28)35-22-14-19-6-2-3-7-20(19)15-22/h2-9,16-17,22H,10-15,18H2,1H3
• InChIKey: DPUQGDKSEAPSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-benzofuran-2-ylmethyl)-9-(2,3-dihydro-1H-inden-2-yloxy)-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-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1-benzofuran-2-ylmethyl)-9-(2,3-dihydro-1H-inden-2-yloxy)-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): 1.2005663
• LogD (pH = 7.4): 2.9213722
• Log P: 3.4373646
• 摩尔折射率: 138.0184 cm^3
• 极化性: 53.285114 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.37
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5