N-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 442028
• 分子式: C29H33N3O2S2
• 平均质量: 519.72122
• 单一同位素质量: 519.20141931
• SMILES: n1c(c(CN(C(=O)CCc2c(OC)cccc2)CCN(C)C)cc2c1cc(SC)cc2)c1sccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2ccc(cc2nc1c1cccs1)SC)CCN(C)C
• InChI: InChI=1S/C29H33N3O2S2/c1-31(2)15-16-32(28(33)14-12-21-8-5-6-9-26(21)34-3)20-23-18-22-11-13-24(35-4)19-25(22)30-29(23)27-10-7-17-36-27/h5-11,13,17-19H,12,14-16,20H2,1-4H3
• InChIKey: CENDQASCWVESAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)-N-{[7-(methylthio)-2-(2-thienyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0230927
• LogD (pH = 7.4): 4.7786455
• Log P: 5.8775144
• 摩尔折射率: 151.0114 cm^3
• 极化性: 61.081036 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.83
• LOG S: -5.82
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8