2-(dimethylamino)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-2-(2-methylphenyl)acetamide

• ChemBase编号: 663160
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)C(c1ccccc1C)N(C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-14-8-5-6-9-15(14)16(19(2)3)17(22)20(4)12-18(13-21)10-7-11-18/h5-6,8-9,16,21H,7,10-13H2,1-4H3
• InChIKey: RBYMGDOUCCLPSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13695084
• LogD (pH = 7.4): 1.7536297
• Log P: 2.0807886
• 摩尔折射率: 89.8032 cm^3
• 极化性: 34.97291 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6