2-(dimethylamino)-2-(4-methylphenyl)-N-(1-phenylcyclopropyl)acetamide

• ChemBase编号: 425325
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C1(NC(=O)C(c2ccc(cc2)C)N(C)C)(CC1)c1ccccc1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NC1(CC1)c1ccccc1)C
• InChI: InChI=1S/C20H24N2O/c1-15-9-11-16(12-10-15)18(22(2)3)19(23)21-20(13-14-20)17-7-5-4-6-8-17/h4-12,18H,13-14H2,1-3H3,(H,21,23)
• InChIKey: BENOONNULAYAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-(1-phenylcyclopropyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-(1-phenylcyclopropyl)acetamide
• 别名: 2-(dimethylamino)-2-(4-methylphenyl)-N-(1-phenylcyclopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.633791
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.773943
• LogD (pH = 7.4): 3.3579452
• Log P: 3.6485434
• 摩尔折射率: 93.9041 cm^3
• 极化性: 36.612053 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.63
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5