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

• ChemBase编号: 481940
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCC1(CCC1)CC
• Canonical SMILES: CCC1(CCC1)CNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H28N2O/c1-5-18(11-8-12-18)13-19-17(21)16(20(3)4)15-10-7-6-9-14(15)2/h6-7,9-10,16H,5,8,11-13H2,1-4H3,(H,19,21)
• InChIKey: VCOSWSGYLLOYQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.880799
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6831658
• LogD (pH = 7.4): 3.2791696
• Log P: 3.5824525
• 摩尔折射率: 87.7328 cm^3
• 极化性: 34.37205 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: 3.99
• LOG S: -4.71
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6