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

• ChemBase编号: 333965
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c2c(cc(c1c1cc(OC)ccc1)CNC1CCCC1)c(ccc2OC)OC
• Canonical SMILES: COc1cccc(c1)c1nc2c(OC)ccc(c2cc1CNC1CCCC1)OC
• InChI: InChI=1S/C24H28N2O3/c1-27-19-10-6-7-16(13-19)23-17(15-25-18-8-4-5-9-18)14-20-21(28-2)11-12-22(29-3)24(20)26-23/h6-7,10-14,18,25H,4-5,8-9,15H2,1-3H3
• InChIKey: FRJYSHUQGIIWMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3777862
• LogD (pH = 7.4): 1.9574108
• Log P: 4.604013
• 摩尔折射率: 113.7943 cm^3
• 极化性: 47.375153 Å^3
• 极化表面积: 52.61 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: 5.25
• LOG S: -3.94
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 4