N-cyclopropyl-2-(dimethylamino)-N-[(3-hydroxyphenyl)methyl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 791996
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)C(c1ccccc1C)N(C)C)C1CC1
• InChI: InChI=1S/C21H26N2O2/c1-15-7-4-5-10-19(15)20(22(2)3)21(25)23(17-11-12-17)14-16-8-6-9-18(24)13-16/h4-10,13,17,20,24H,11-12,14H2,1-3H3
• InChIKey: CVFCONFCULLZHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.419325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7024637
• LogD (pH = 7.4): 3.3144605
• Log P: 3.521023
• 摩尔折射率: 100.8921 cm^3
• 极化性: 39.03425 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.39
• LOG S: -3.98
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6