N-(2-methoxyethyl)-4-methyl-N-{[2-(2-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 831749
• 分子式: C29H30N2O2S
• 平均质量: 470.6257
• 单一同位素质量: 470.20279921
• SMILES: n1c(c(CN(C(=O)c2ccc(cc2)C)CCOC)cc2c1cc(SC)cc2)c1c(C)cccc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C)Cc1cc2ccc(cc2nc1c1ccccc1C)SC
• InChI: InChI=1S/C29H30N2O2S/c1-20-9-11-22(12-10-20)29(32)31(15-16-33-3)19-24-17-23-13-14-25(34-4)18-27(23)30-28(24)26-8-6-5-7-21(26)2/h5-14,17-18H,15-16,19H2,1-4H3
• InChIKey: CMUATGRQFLOJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-N-{[2-(2-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-N-{[2-(2-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}benzamide
• 别名: N-(2-methoxyethyl)-4-methyl-N-{[2-(2-methylphenyl)-7-(methylthio)-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.7933693
• LogD (pH = 7.4): 6.7945113
• Log P: 6.794526
• 摩尔折射率: 142.1127 cm^3
• 极化性: 56.904877 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.9
• LOG S: -8.18
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6