N-butyl-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide

• ChemBase编号: 587360
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)C(c1ccccc1C)N(C)C)C
• InChI: InChI=1S/C16H26N2O/c1-6-7-12-18(5)16(19)15(17(3)4)14-11-9-8-10-13(14)2/h8-11,15H,6-7,12H2,1-5H3
• InChIKey: AWWLHFNIOXEYSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.13846
• LogD (pH = 7.4): 2.7551453
• Log P: 3.082312
• 摩尔折射率: 80.961 cm^3
• 极化性: 31.417757 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.35
• LOG S: -3.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6