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

• ChemBase编号: 395047
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: c1(c(CN(C(=O)c2c(OC)cccc2)CCOC)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)c1ccccc1OC)Cc1cc2ccc(cc2nc1N1CCOCC1)SC
• InChI: InChI=1S/C26H31N3O4S/c1-31-13-10-29(26(30)22-6-4-5-7-24(22)32-2)18-20-16-19-8-9-21(34-3)17-23(19)27-25(20)28-11-14-33-15-12-28/h4-9,16-17H,10-15,18H2,1-3H3
• InChIKey: BTIUHLCTVSUCFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9307938
• LogD (pH = 7.4): 4.0590215
• Log P: 4.0609374
• 摩尔折射率: 137.5459 cm^3
• 极化性: 53.288486 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.89
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6