N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-hydroxy-3-methoxybenzamide

• ChemBase编号: 492601
• 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)c1cc(c(cc1)O)OC)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H22N2O3/c1-4-16-12(2)15-9-13(5-7-17(15)22-16)11-21-20(24)14-6-8-18(23)19(10-14)25-3/h5-10,22-23H,4,11H2,1-3H3,(H,21,24)
• InChIKey: PSOAHUJRVWTULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-hydroxy-3-methoxybenzamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-hydroxy-3-methoxybenzamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-hydroxy-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 8.958488
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6449156
• LogD (pH = 7.4): 3.633312
• Log P: 3.6450658
• 摩尔折射率: 98.8912 cm^3
• 极化性: 38.287357 Å^3
• 极化表面积: 74.35 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: 3
• Log P: 3.38
• LOG S: -4.55
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5