N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methylpropanamide

• ChemBase编号: 501007
• 分子式: C25H28N2O2S
• 平均质量: 420.56702
• 单一同位素质量: 420.18714915
• SMILES: N(C(=O)C(C)C)(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)C(C)C)C1CC1
• InChI: InChI=1S/C25H28N2O2S/c1-16(2)25(28)27(20-9-10-20)15-19-12-17-8-11-22(30-4)14-23(17)26-24(19)18-6-5-7-21(13-18)29-3/h5-8,11-14,16,20H,9-10,15H2,1-4H3
• InChIKey: DMVMXXSRZROOMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methylpropanamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methylpropanamide
• 别名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5103116
• LogD (pH = 7.4): 5.51188
• Log P: 5.5119
• 摩尔折射率: 123.1921 cm^3
• 极化性: 50.591385 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.79
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4