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

• ChemBase编号: 728764
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)C(c1ccccc1C)N(C)C)C
• InChI: InChI=1S/C20H24N2O3/c1-14-7-5-6-8-17(14)19(21(2)3)20(25)22(4)13-18(24)15-9-11-16(23)12-10-15/h5-12,19,23H,13H2,1-4H3
• InChIKey: RIFNHZQHVVTOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-(2-methylphenyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.772617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4146206
• LogD (pH = 7.4): 2.4356432
• Log P: 2.4213557
• 摩尔折射率: 98.97 cm^3
• 极化性: 37.96289 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.96
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6