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

• ChemBase编号: 774917
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nc3c(n1C)cccc3)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C29H30N4O4/c1-31-23-10-6-5-9-22(23)30-26(31)18-32-12-11-24-28(29(35)36-2)25(17-27(34)33(24)14-13-32)37-21-15-19-7-3-4-8-20(19)16-21/h3-10,17,21H,11-16,18H2,1-2H3
• InChIKey: XJTRMDPBAUCVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[(1-methyl-1H-benzimidazol-2-yl)methyl]-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): 1.9385796
• LogD (pH = 7.4): 2.8940067
• Log P: 2.941341
• 摩尔折射率: 142.434 cm^3
• 极化性: 54.98673 Å^3
• 极化表面积: 76.9 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: 3.66
• LOG S: -4.29
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5