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

• ChemBase编号: 611329
• 分子式: C29H29N3O4S2
• 平均质量: 547.68826
• 单一同位素质量: 547.15994842
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1sccc1C)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C29H29N3O4S2/c1-19-7-12-38-27(19)29(33)32(16-20-3-6-25-26(13-20)36-18-35-25)17-22-14-21-4-5-23(37-2)15-24(21)30-28(22)31-8-10-34-11-9-31/h3-7,12-15H,8-11,16-18H2,1-2H3
• InChIKey: LRVDLPNGJCIYFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.90947
• LogD (pH = 7.4): 6.0376782
• Log P: 6.039593
• 摩尔折射率: 152.3498 cm^3
• 极化性: 58.874302 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.99
• LOG S: -5.99
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6