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

• ChemBase编号: 505693
• 分子式: C21H25N5O3S2
• 平均质量: 459.5849
• 单一同位素质量: 459.13988169
• SMILES: c1(c(CN(C(=O)c2nsnc2)CCOC)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)c1nsnc1)Cc1cc2ccc(cc2nc1N1CCOCC1)SC
• InChI: InChI=1S/C21H25N5O3S2/c1-28-8-5-26(21(27)19-13-22-31-24-19)14-16-11-15-3-4-17(30-2)12-18(15)23-20(16)25-6-9-29-10-7-25/h3-4,11-13H,5-10,14H2,1-2H3
• InChIKey: RSJOOYQKGLTBLY-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}-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,2,5-thiadiazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8567684
• LogD (pH = 7.4): 2.984995
• Log P: 2.9869106
• 摩尔折射率: 125.4869 cm^3
• 极化性: 47.750034 Å^3
• 极化表面积: 80.68 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: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.71
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 6