2-(dimethylamino)-N-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 782902
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(C(=O)NCCc2ccc(cc2)O)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCc1ccc(cc1)O)C
• InChI: InChI=1S/C19H24N2O2/c1-14-5-4-6-16(13-14)18(21(2)3)19(23)20-12-11-15-7-9-17(22)10-8-15/h4-10,13,18,22H,11-12H2,1-3H3,(H,20,23)
• InChIKey: OQRYZNVDPNKCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.507693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3877432
• LogD (pH = 7.4): 2.9594347
• Log P: 3.244306
• 摩尔折射率: 93.5392 cm^3
• 极化性: 36.08118 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