N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 550725
• 分子式: C25H27ClN2O2S
• 平均质量: 455.01208
• 单一同位素质量: 454.14817679
• SMILES: n1c(c(CN(C(=O)CC)CC2OCCC2)cc2c1cc(SC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CC)CC1CCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H27ClN2O2S/c1-3-24(29)28(16-21-5-4-12-30-21)15-19-13-18-8-11-22(31-2)14-23(18)27-25(19)17-6-9-20(26)10-7-17/h6-11,13-14,21H,3-5,12,15-16H2,1-2H3
• InChIKey: LKFLLFRVQMTOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[2-(4-chlorophenyl)-7-(methylthio)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.6817174
• LogD (pH = 7.4): 5.6836295
• Log P: 5.683654
• 摩尔折射率: 128.0027 cm^3
• 极化性: 52.41382 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: 5.38
• LOG S: -5.86
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5