2-(dimethylamino)-N-[1-(hydroxymethyl)cyclohexyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 613175
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)NC1(CO)CCCCC1
• Canonical SMILES: OCC1(CCCCC1)NC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C18H28N2O2/c1-14-8-7-9-15(12-14)16(20(2)3)17(22)19-18(13-21)10-5-4-6-11-18/h7-9,12,16,21H,4-6,10-11,13H2,1-3H3,(H,19,22)
• InChIKey: KAIOHLKFILIOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[1-(hydroxymethyl)cyclohexyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[1-(hydroxymethyl)cyclohexyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[1-(hydroxymethyl)cyclohexyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.776081
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7118751
• LogD (pH = 7.4): 2.2864802
• Log P: 2.5676742
• 摩尔折射率: 89.3868 cm^3
• 极化性: 34.97261 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.58
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5