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

• ChemBase编号: 570262
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(nc2c(cc1CNCC(c1ccccc1)C)c(ccc2OC)OC)N1CCOCC1
• Canonical SMILES: COc1ccc(c2c1cc(CNCC(c1ccccc1)C)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C25H31N3O3/c1-18(19-7-5-4-6-8-19)16-26-17-20-15-21-22(29-2)9-10-23(30-3)24(21)27-25(20)28-11-13-31-14-12-28/h4-10,15,18,26H,11-14,16-17H2,1-3H3
• InChIKey: QXCBEMBFKLTTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}(2-phenylpropyl)amine
• IUPAC传统名: {[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}(2-phenylpropyl)amine
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-phenyl-1-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0721895
• LogD (pH = 7.4): 2.21568
• Log P: 4.236015
• 摩尔折射率: 123.8095 cm^3
• 极化性: 48.874866 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: 5.24
• LOG S: -4.31
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 6