N-(2-methoxyethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 649361
• 分子式: C23H27N3O3S2
• 平均质量: 457.60878
• 单一同位素质量: 457.14938374
• SMILES: c1(c(CN(C(=O)c2sccc2)CCOC)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)c1cccs1)Cc1cc2ccc(cc2nc1N1CCOCC1)SC
• InChI: InChI=1S/C23H27N3O3S2/c1-28-10-7-26(23(27)21-4-3-13-31-21)16-18-14-17-5-6-19(30-2)15-20(17)24-22(18)25-8-11-29-12-9-25/h3-6,13-15H,7-12,16H2,1-2H3
• InChIKey: LKWNQOUACAOUNJ-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}thiophene-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.001347
• LogD (pH = 7.4): 4.1295743
• Log P: 4.1314898
• 摩尔折射率: 127.9726 cm^3
• 极化性: 49.437378 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.54
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6