N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 641976
• 分子式: C28H30ClN5O2S
• 平均质量: 536.0881
• 单一同位素质量: 535.18087391
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)c1ccc(cc1)Cl)CC1OCCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)Cn1nc(nc1C)C)CC1CCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C28H30ClN5O2S/c1-18-30-19(2)34(32-18)17-27(35)33(16-24-5-4-12-36-24)15-22-13-21-8-11-25(37-3)14-26(21)31-28(22)20-6-9-23(29)10-7-20/h6-11,13-14,24H,4-5,12,15-17H2,1-3H3
• InChIKey: LLCWOYHLGJDFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-(dimethyl-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[2-(4-chlorophenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.056476
• LogD (pH = 7.4): 5.0591817
• Log P: 5.059216
• 摩尔折射率: 160.0173 cm^3
• 极化性: 59.585648 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 5.32
• LOG S: -6.07
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7