methyl 3-(4-tert-butylbenzoyl)-9-[3-(dimethylamino)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 390184
• 分子式: C27H37N3O5
• 平均质量: 483.59978
• 单一同位素质量: 483.2733213
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(C(C)(C)C)cc1)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C27H37N3O5/c1-27(2,3)20-10-8-19(9-11-20)25(32)29-14-12-21-24(26(33)34-6)22(35-17-7-13-28(4)5)18-23(31)30(21)16-15-29/h8-11,18H,7,12-17H2,1-6H3
• InChIKey: PXRNUPOYAHJZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-tert-butylbenzoyl)-9-[3-(dimethylamino)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(4-tert-butylbenzoyl)-9-[3-(dimethylamino)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-tert-butylbenzoyl)-9-[3-(dimethylamino)propoxy]-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): -1.1452407
• LogD (pH = 7.4): 0.1805312
• Log P: 2.2257063
• 摩尔折射率: 138.8319 cm^3
• 极化性: 52.17536 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.23
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7