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

• ChemBase编号: 638219
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)COc1c(O)cccc1)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)COc1ccccc1O
• InChI: InChI=1S/C20H22N2O3/c1-12-8-15(20-16(9-12)13(2)14(3)22-20)10-21-19(24)11-25-18-7-5-4-6-17(18)23/h4-9,22-23H,10-11H2,1-3H3,(H,21,24)
• InChIKey: MIEWSNVKDGVADP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925752
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.456349
• LogD (pH = 7.4): 3.4550815
• Log P: 3.456365
• 摩尔折射率: 98.2368 cm^3
• 极化性: 38.432156 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: 3.23
• LOG S: -4.43
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5