{[5,8-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}(2-phenylethyl)amine

• ChemBase编号: 821570
• 分子式: C27H28N2O3
• 平均质量: 428.52282
• 单一同位素质量: 428.20999277
• SMILES: n1c2c(cc(c1c1cc(OC)ccc1)CNCCc1ccccc1)c(ccc2OC)OC
• Canonical SMILES: COc1cccc(c1)c1nc2c(OC)ccc(c2cc1CNCCc1ccccc1)OC
• InChI: InChI=1S/C27H28N2O3/c1-30-22-11-7-10-20(16-22)26-21(18-28-15-14-19-8-5-4-6-9-19)17-23-24(31-2)12-13-25(32-3)27(23)29-26/h4-13,16-17,28H,14-15,18H2,1-3H3
• InChIKey: BBLXQAVAOCIUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5,8-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}(2-phenylethyl)amine
• IUPAC传统名: {[5,8-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}(2-phenylethyl)amine
• 别名: N-{[5,8-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0431974
• LogD (pH = 7.4): 2.742095
• Log P: 5.2624454
• 摩尔折射率: 126.7487 cm^3
• 极化性: 52.136803 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.88
• LOG S: -4.75
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 6