3-{[(cyclohexylmethyl)amino]methyl}-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine

• ChemBase编号: 458607
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNCC1CCCCC1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCC1CCCCC1)c(n2)N(C)C
• InChI: InChI=1S/C22H33N3O3/c1-25(2)22-16(14-23-13-15-9-7-6-8-10-15)11-17-18(24-22)12-19(26-3)21(28-5)20(17)27-4/h11-12,15,23H,6-10,13-14H2,1-5H3
• InChIKey: WARHMXULYDXKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclohexylmethyl)amino]methyl}-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• IUPAC传统名: 3-{[(cyclohexylmethyl)amino]methyl}-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• 别名: 3-{[(cyclohexylmethyl)amino]methyl}-5,6,7-trimethoxy-N,N-dimethyl-2-quinolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6546979
• LogD (pH = 7.4): 1.8858807
• Log P: 4.03302
• 摩尔折射率: 113.104 cm^3
• 极化性: 44.84921 Å^3
• 极化表面积: 55.85 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: 5
• 质子供体: 1
• Log P: 5.3
• LOG S: -4.64
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 4