2-(dimethylamino)-N-[(1-hydroxycyclohexyl)methyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 658825
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: c1(C(C(=O)NCC2(O)CCCCC2)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCC1(O)CCCCC1)C
• InChI: InChI=1S/C18H28N2O2/c1-14-8-7-9-15(12-14)16(20(2)3)17(21)19-13-18(22)10-5-4-6-11-18/h7-9,12,16,22H,4-6,10-11,13H2,1-3H3,(H,19,21)
• InChIKey: ZZGLAMKBOIISOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.378672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7111074
• LogD (pH = 7.4): 2.2861013
• 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