N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}acetamide

• ChemBase编号: 384170
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: c1(c(CN(C(=O)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)C)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C25H27N3O4S/c1-17(29)28(14-18-3-6-23-24(11-18)32-16-31-23)15-20-12-19-4-5-21(33-2)13-22(19)26-25(20)27-7-9-30-10-8-27/h3-6,11-13H,7-10,14-16H2,1-2H3
• InChIKey: WHEPQHBPPKGCNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6289723
• LogD (pH = 7.4): 3.7572005
• Log P: 3.7591162
• 摩尔折射率: 129.7482 cm^3
• 极化性: 50.91252 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.86
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5