N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(furan-2-yl)-2-oxoacetamide

• ChemBase编号: 393476
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(=O)c1occc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(=O)c1ccco1)C
• InChI: InChI=1S/C19H20N2O3/c1-4-15-12(3)14-9-11(2)8-13(17(14)21-15)10-20-19(23)18(22)16-6-5-7-24-16/h5-9,21H,4,10H2,1-3H3,(H,20,23)
• InChIKey: MFLMOLVKDAJAOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(furan-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(furan-2-yl)-2-oxoacetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-furyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.151444
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.539629
• LogD (pH = 7.4): 3.5396223
• Log P: 3.5396292
• 摩尔折射率: 92.8207 cm^3
• 极化性: 35.901527 Å^3
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.16
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 5