N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2,4-dimethoxybenzamide

• ChemBase编号: 827442
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1c(cc(cc1)OC)OC)C)C
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H22N2O3/c1-12-13(2)22-18-8-5-14(9-17(12)18)11-21-20(23)16-7-6-15(24-3)10-19(16)25-4/h5-10,22H,11H2,1-4H3,(H,21,23)
• InChIKey: KFIUYUYTOUUWMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2,4-dimethoxybenzamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2,4-dimethoxybenzamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2,4-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.202684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2684374
• LogD (pH = 7.4): 3.2684374
• Log P: 3.2684374
• 摩尔折射率: 98.8495 cm^3
• 极化性: 38.36139 Å^3
• 极化表面积: 63.35 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: 3.65
• LOG S: -4.79
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 5