ethyl 4-(3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 670509
• 分子式: C26H38N4O5
• 平均质量: 486.60372
• 单一同位素质量: 486.28422034
• SMILES: c1(nc2c(cc1CNC1CC(OCC1)(C)C)cc(c(c2)OC)OC)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(OC)c(cc2cc1CNC1CCOC(C1)(C)C)OC
• InChI: InChI=1S/C26H38N4O5/c1-6-34-25(31)30-10-8-29(9-11-30)24-19(17-27-20-7-12-35-26(2,3)16-20)13-18-14-22(32-4)23(33-5)15-21(18)28-24/h13-15,20,27H,6-12,16-17H2,1-5H3
• InChIKey: PTZCNOPOSVOQRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(3-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]methyl}-6,7-dimethoxy-2-quinolinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4065418
• LogD (pH = 7.4): 0.8259711
• Log P: 2.784859
• 摩尔折射率: 135.1218 cm^3
• 极化性: 53.391903 Å^3
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.66
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 4