2-(dimethylamino)-2-(2-methylphenyl)-N-(1-propylcyclopropyl)acetamide

• ChemBase编号: 756399
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C17H26N2O/c1-5-10-17(11-12-17)18-16(20)15(19(3)4)14-9-7-6-8-13(14)2/h6-9,15H,5,10-12H2,1-4H3,(H,18,20)
• InChIKey: NFFYOJUBGCJTNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.642885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3494496
• LogD (pH = 7.4): 2.945086
• Log P: 3.2479694
• 摩尔折射率: 83.1651 cm^3
• 极化性: 32.526684 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.13
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6