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

• ChemBase编号: 834159
• 分子式: C24H26N2O2S
• 平均质量: 406.54044
• 单一同位素质量: 406.17149908
• SMILES: n1c(c(CN(C2CC2)C(=O)CC)cc2c1cc(SC)cc2)c1cc(OC)ccc1
• Canonical SMILES: CCC(=O)N(C1CC1)Cc1cc2ccc(cc2nc1c1cccc(c1)OC)SC
• InChI: InChI=1S/C24H26N2O2S/c1-4-23(27)26(19-9-10-19)15-18-12-16-8-11-21(29-3)14-22(16)25-24(18)17-6-5-7-20(13-17)28-2/h5-8,11-14,19H,4,9-10,15H2,1-3H3
• InChIKey: JWKAAAYHFQPFDP-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}propanamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}propanamide
• 别名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}propanamide

理论计算性质

Provided by Chembridge

• LOG S: -4.36
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 4.11

JChem

• 摩尔折射率: 118.6176 cm^3
• 极化性: 48.74457 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: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.967325
• LogD (pH = 7.4): 4.9688935
• Log P: 4.9689136