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

• ChemBase编号: 781960
• 分子式: C28H28ClN3O2S2
• 平均质量: 538.12382
• 单一同位素质量: 537.13114683
• SMILES: n1c(c(CN(C(=O)Cc2nc(sc2)C)CC2OCCC2)cc2c1cc(SC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)Cc1csc(n1)C)CC1CCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C28H28ClN3O2S2/c1-18-30-23(17-36-18)13-27(33)32(16-24-4-3-11-34-24)15-21-12-20-7-10-25(35-2)14-26(20)31-28(21)19-5-8-22(29)9-6-19/h5-10,12,14,17,24H,3-4,11,13,15-16H2,1-2H3
• InChIKey: UGDRZAJHCTTYAD-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-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[2-(4-chlorophenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-(2-methyl-1,3-thiazol-4-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): 5.981872
• LogD (pH = 7.4): 5.985124
• Log P: 5.9851656
• 摩尔折射率: 147.3748 cm^3
• 极化性: 59.667652 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 5.26
• LOG S: -6.75
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7