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

• ChemBase编号: 602135
• 分子式: C29H30N2O3S
• 平均质量: 486.6251
• 单一同位素质量: 486.19771383
• SMILES: n1c(c(CN(C(=O)c2ccc(cc2)OC)CCOC)cc2c1cc(SC)cc2)c1c(C)cccc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)OC)Cc1cc2ccc(cc2nc1c1ccccc1C)SC
• InChI: InChI=1S/C29H30N2O3S/c1-20-7-5-6-8-26(20)28-23(17-22-11-14-25(35-4)18-27(22)30-28)19-31(15-16-33-2)29(32)21-9-12-24(34-3)13-10-21/h5-14,17-18H,15-16,19H2,1-4H3
• InChIKey: JUCDMLXIFBVWKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.1222763
• LogD (pH = 7.4): 6.123419
• Log P: 6.1234336
• 摩尔折射率: 143.5347 cm^3
• 极化性: 57.61417 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 5.62
• LOG S: -7.02
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6