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

• ChemBase编号: 464577
• 分子式: C31H31N3O5S
• 平均质量: 557.65994
• 单一同位素质量: 557.19844211
• SMILES: c1(c(CN(C(=O)c2cc(OC)ccc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc(c1)OC)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C31H31N3O5S/c1-36-25-5-3-4-23(16-25)31(35)34(18-21-6-9-28-29(14-21)39-20-38-28)19-24-15-22-7-8-26(40-2)17-27(22)32-30(24)33-10-12-37-13-11-33/h3-9,14-17H,10-13,18-20H2,1-2H3
• InChIKey: DRYOIJVWSXGBLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.3254952
• LogD (pH = 7.4): 5.453704
• Log P: 5.4556193
• 摩尔折射率: 156.8819 cm^3
• 极化性: 60.965218 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.94
• LOG S: -4.34
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6