N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 845398
• 分子式: C30H31N3O5S
• 平均质量: 545.64924
• 单一同位素质量: 545.19844211
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)Cc1cscc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)Cc1ccsc1)Cc1ccc3c(c1)OCO3)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C30H31N3O5S/c1-35-24-7-8-26(36-2)29-23(24)15-22(30(31-29)32-10-3-4-11-32)17-33(28(34)14-21-9-12-39-18-21)16-20-5-6-25-27(13-20)38-19-37-25/h5-9,12-13,15,18H,3-4,10-11,14,16-17,19H2,1-2H3
• InChIKey: LQRIXVPQHPASEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Log P: 5.0546365
• 摩尔折射率: 150.2099 cm^3
• 极化性: 58.622643 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.0307994
• LogD (pH = 7.4): 5.0543275

Provided by Chembridge

• Log P: 5.52
• LOG S: -5.51
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0