3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide

• ChemBase编号: 319387
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1c(cco1)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2occc2C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H20N2O2/c1-10-7-14(16-15(8-10)12(3)13(4)20-16)9-19-18(21)17-11(2)5-6-22-17/h5-8,20H,9H2,1-4H3,(H,19,21)
• InChIKey: LUGJENKTXRBGCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide
• 别名: 3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.502736
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.6708694
• LogD (pH = 7.4): 3.6708694
• Log P: 3.6708694
• 摩尔折射率: 88.3964 cm^3
• 极化性: 33.72366 Å^3
• 极化表面积: 58.03 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: 2
• Log P: 3.97
• LOG S: -4.75
• 极化表面积: 58.03 Å^2
• 可自由旋转的化学键: 3