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

• ChemBase编号: 710600
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(N(C)C)cc1)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C29H33N3O4/c1-30(2)23-10-8-20(9-11-23)19-31-13-12-25-28(29(34)35-3)26(18-27(33)32(25)15-14-31)36-24-16-21-6-4-5-7-22(21)17-24/h4-11,18,24H,12-17,19H2,1-3H3
• InChIKey: XNHBURVZRPWXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-{[4-(dimethylamino)phenyl]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-{[4-(dimethylamino)phenyl]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-[4-(dimethylamino)benzyl]-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): 1.1696904
• LogD (pH = 7.4): 2.9186857
• Log P: 3.466284
• 摩尔折射率: 143.7284 cm^3
• 极化性: 53.731396 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.62
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5