N-(furan-3-ylmethyl)-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 721538
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C18H20N2O2/c1-11-7-12(2)16-15(8-11)13(3)17(19-16)18(21)20(4)9-14-5-6-22-10-14/h5-8,10,19H,9H2,1-4H3
• InChIKey: YCCLVENIRZJUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-(3-furylmethyl)-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.055218
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6949842
• LogD (pH = 7.4): 3.6949842
• Log P: 3.6949842
• 摩尔折射率: 88.1434 cm^3
• 极化性: 33.80626 Å^3
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.33
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 3