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

• ChemBase编号: 364399
• 分子式: C29H33N3O6
• 平均质量: 519.58882
• 单一同位素质量: 519.23693579
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)C1OCCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C1CCCO1)Cc1ccc3c(c1)OCO3)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C29H33N3O6/c1-34-22-9-10-24(35-2)27-21(22)15-20(28(30-27)31-11-3-4-12-31)17-32(29(33)25-6-5-13-36-25)16-19-7-8-23-26(14-19)38-18-37-23/h7-10,14-15,25H,3-6,11-13,16-18H2,1-2H3
• InChIKey: AVMUVGGOGBZFTC-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}oxolane-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.863657
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.8596501
• LogD (pH = 7.4): 3.883178
• Log P: 3.8834867
• 摩尔折射率: 142.1219 cm^3
• 极化性: 55.872387 Å^3
• 极化表面积: 82.59 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: 7
• 质子供体: 0
• Log P: 5.03
• LOG S: -3.65
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 6