N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 736257
• 分子式: C29H31ClN4O2S
• 平均质量: 535.10004
• 单一同位素质量: 534.18562493
• SMILES: n1(nc(cc1C)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(cc1C)C)CC1CCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C29H31ClN4O2S/c1-19-13-20(2)34(32-19)18-28(35)33(17-25-5-4-12-36-25)16-23-14-22-8-11-26(37-3)15-27(22)31-29(23)21-6-9-24(30)10-7-21/h6-11,13-15,25H,4-5,12,16-18H2,1-3H3
• InChIKey: ZSYUQWDRRMACCR-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-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[2-(4-chlorophenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.4120307
• LogD (pH = 7.4): 5.416428
• Log P: 5.4164844
• 摩尔折射率: 161.5193 cm^3
• 极化性: 60.480526 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 5.87
• LOG S: -7.07
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7