N-{2-[({6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl}methyl)amino]ethyl}acetamide

• ChemBase编号: 540797
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CNCCNC(=O)C)OCc1ccc(cc1)C
• Canonical SMILES: COc1cc2nc(OCc3ccc(cc3)C)c(cc2cc1OC)CNCCNC(=O)C
• InChI: InChI=1S/C24H29N3O4/c1-16-5-7-18(8-6-16)15-31-24-20(14-25-9-10-26-17(2)28)11-19-12-22(29-3)23(30-4)13-21(19)27-24/h5-8,11-13,25H,9-10,14-15H2,1-4H3,(H,26,28)
• InChIKey: BQPSFJRBGALVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl}methyl)amino]ethyl}acetamide
• IUPAC传统名: N-{2-[({6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl}methyl)amino]ethyl}acetamide
• 别名: N-{2-[({6,7-dimethoxy-2-[(4-methylbenzyl)oxy]-3-quinolinyl}methyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.107759
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.50077754
• LogD (pH = 7.4): 2.2318225
• Log P: 3.0704503
• 摩尔折射率: 119.9778 cm^3
• 极化性: 47.791965 Å^3
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.25
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 8