2-(dimethylamino)-N-(1-ethylcyclopropyl)-2-(3-methylphenyl)acetamide

• ChemBase编号: 703592
• 分子式: C16H24N2O
• 平均质量: 260.37456
• 单一同位素质量: 260.1888634
• SMILES: C(=O)(NC1(CC1)CC)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CCC1(CC1)NC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C16H24N2O/c1-5-16(9-10-16)17-15(19)14(18(3)4)13-8-6-7-12(2)11-13/h6-8,11,14H,5,9-10H2,1-4H3,(H,17,19)
• InChIKey: WTPJEFCVKGSEQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1-ethylcyclopropyl)-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(1-ethylcyclopropyl)-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(1-ethylcyclopropyl)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.609434
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.94754374
• LogD (pH = 7.4): 2.522179
• Log P: 2.8034005
• 摩尔折射率: 78.5641 cm^3
• 极化性: 30.681194 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: 2.9
• LOG S: -3.58
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5