N-(cyclohexylmethyl)-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase编号: 793034
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: c1(C(C(=O)NCC2CCCCC2)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCC1CCCCC1)C
• InChI: InChI=1S/C18H28N2O/c1-14-8-7-11-16(12-14)17(20(2)3)18(21)19-13-15-9-5-4-6-10-15/h7-8,11-12,15,17H,4-6,9-10,13H2,1-3H3,(H,19,21)
• InChIKey: KALDRDHVZMWQGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.888802
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7923886
• LogD (pH = 7.4): 3.3674157
• Log P: 3.6490202
• 摩尔折射率: 87.9357 cm^3
• 极化性: 34.371746 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: 4.05
• LOG S: -4.76
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5