2-(dimethylamino)-N-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 461979
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(C(=O)NCCc1ccc(cc1)O)(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCc1ccc(cc1)O)C
• InChI: InChI=1S/C19H24N2O2/c1-14-6-4-5-7-17(14)18(21(2)3)19(23)20-13-12-15-8-10-16(22)11-9-15/h4-11,18,22H,12-13H2,1-3H3,(H,20,23)
• InChIKey: YYBMORDTWNYJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.508025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3450929
• LogD (pH = 7.4): 2.9377651
• Log P: 3.244306
• 摩尔折射率: 93.5392 cm^3
• 极化性: 36.081486 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.38
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6