2-[3-({[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase编号: 397037
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c(c(c2c1cccc2)CNCCc1cc(c(cc1)O)OC)C)CC(=O)N
• Canonical SMILES: COc1cc(CCNCc2c(C)n(c3c2cccc3)CC(=O)N)ccc1O
• InChI: InChI=1S/C21H25N3O3/c1-14-17(16-5-3-4-6-18(16)24(14)13-21(22)26)12-23-10-9-15-7-8-19(25)20(11-15)27-2/h3-8,11,23,25H,9-10,12-13H2,1-2H3,(H2,22,26)
• InChIKey: NMOVHXPSSLHDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}methyl)-2-methylindol-1-yl]acetamide
• 别名: 2-[3-({[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.482325
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.94241846
• LogD (pH = 7.4): -0.23991065
• Log P: 1.7666296
• 摩尔折射率: 106.1574 cm^3
• 极化性: 41.878777 Å^3
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.34
• LOG S: -3.88
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 8