2-(2-hydroxyphenyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 461519
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)Cc1c(O)cccc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)Cc1ccccc1O)C)C
• InChI: InChI=1S/C18H22N2O2/c1-13-8-9-19-16(10-13)11-14(2)20(3)18(22)12-15-6-4-5-7-17(15)21/h4-10,14,21H,11-12H2,1-3H3
• InChIKey: JZLCGDKGCQGQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(2-hydroxyphenyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide
• 别名: 2-(2-hydroxyphenyl)-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.286149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5057878
• LogD (pH = 7.4): 2.6943467
• Log P: 2.70312
• 摩尔折射率: 87.055 cm^3
• 极化性: 33.646294 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.66
• LOG S: -0.91
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5