methyl 3-(2H-1,3-benzodioxol-4-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: 835028
• 分子式: C28H28N2O6
• 平均质量: 488.53172
• 单一同位素质量: 488.19473663
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3OCOc3ccc1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C28H28N2O6/c1-33-28(32)26-22-9-10-29(16-20-7-4-8-23-27(20)35-17-34-23)11-12-30(22)25(31)15-24(26)36-21-13-18-5-2-3-6-19(18)14-21/h2-8,15,21H,9-14,16-17H2,1H3
• InChIKey: KODOMEOLHKYJDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2H-1,3-benzodioxol-4-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-(2H-1,3-benzodioxol-4-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-(1,3-benzodioxol-4-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4479446
• LogD (pH = 7.4): 2.828627
• Log P: 2.9814737
• 摩尔折射率: 135.0667 cm^3
• 极化性: 51.38964 Å^3
• 极化表面积: 77.54 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: 7
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.37
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5