N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 465724
• 分子式: C23H24N4O2S2
• 平均质量: 452.59226
• 单一同位素质量: 452.13406803
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)N(C)C)Cc1occc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)Cc1ccco1)N(C)C
• InChI: InChI=1S/C23H24N4O2S2/c1-15-24-21(14-31-15)23(28)27(13-18-6-5-9-29-18)12-17-10-16-7-8-19(30-4)11-20(16)25-22(17)26(2)3/h5-11,14H,12-13H2,1-4H3
• InChIKey: IFVJVQPYBACTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2740774
• LogD (pH = 7.4): 4.4340234
• Log P: 4.436512
• 摩尔折射率: 127.2453 cm^3
• 极化性: 48.750965 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.37
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5