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

• ChemBase编号: 827176
• 分子式: C28H29ClN4O2S
• 平均质量: 521.07346
• 单一同位素质量: 520.16997487
• SMILES: n1c(c(CN(C(=O)Cn2nc(cc2)C)CC2OCCC2)cc2c1cc(SC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)Cn1ccc(n1)C)CC1CCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C28H29ClN4O2S/c1-19-11-12-33(31-19)18-27(34)32(17-24-4-3-13-35-24)16-22-14-21-7-10-25(36-2)15-26(21)30-28(22)20-5-8-23(29)9-6-20/h5-12,14-15,24H,3-4,13,16-18H2,1-2H3
• InChIKey: MZRMIMFJDJHFON-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-methyl-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-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[2-(4-chlorophenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-(3-methyl-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): 5.2141013
• LogD (pH = 7.4): 5.2168875
• Log P: 5.216923
• 摩尔折射率: 156.3696 cm^3
• 极化性: 58.716396 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: 5.6
• LOG S: -6.58
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7