N-(2-methoxyethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 589041
• 分子式: C22H26N4O3S2
• 平均质量: 458.59684
• 单一同位素质量: 458.14463271
• SMILES: c1(c(CN(C(=O)c2scnc2)CCOC)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)c1cncs1)Cc1cc2ccc(cc2nc1N1CCOCC1)SC
• InChI: InChI=1S/C22H26N4O3S2/c1-28-8-5-26(22(27)20-13-23-15-31-20)14-17-11-16-3-4-18(30-2)12-19(16)24-21(17)25-6-9-29-10-7-25/h3-4,11-13,15H,5-10,14H2,1-2H3
• InChIKey: YGNPPAUDWKGSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-(2-methoxyethyl)-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8796935
• LogD (pH = 7.4): 3.007925
• Log P: 3.0098407
• 摩尔折射率: 126.0752 cm^3
• 极化性: 48.572037 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.85
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6