(cyclohexylmethyl)({[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 712372
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(nc2c(cc1CNCC1CCCCC1)c(ccc2OC)OC)N1CCOCC1
• Canonical SMILES: COc1ccc(c2c1cc(CNCC1CCCCC1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C23H33N3O3/c1-27-20-8-9-21(28-2)22-19(20)14-18(16-24-15-17-6-4-3-5-7-17)23(25-22)26-10-12-29-13-11-26/h8-9,14,17,24H,3-7,10-13,15-16H2,1-2H3
• InChIKey: UPARYZXDZZUICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohexylmethyl)({[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: (cyclohexylmethyl)({[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl})amine
• 别名: (cyclohexylmethyl){[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7948323
• LogD (pH = 7.4): 1.8696476
• Log P: 3.9721909
• 摩尔折射率: 115.7153 cm^3
• 极化性: 45.980843 Å^3
• 极化表面积: 55.85 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: 1
• Log P: 5.39
• LOG S: -4.29
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 5