2-(dimethylamino)-N-(5-hydroxy-4,4-dimethylpentyl)-2-(2-methylphenyl)acetamide

• ChemBase编号: 473120
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: C(C(=O)NCCCC(CO)(C)C)(c1c(C)cccc1)N(C)C
• Canonical SMILES: OCC(CCCNC(=O)C(c1ccccc1C)N(C)C)(C)C
• InChI: InChI=1S/C18H30N2O2/c1-14-9-6-7-10-15(14)16(20(4)5)17(22)19-12-8-11-18(2,3)13-21/h6-7,9-10,16,21H,8,11-13H2,1-5H3,(H,19,22)
• InChIKey: FQSQUCPCCBFEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(5-hydroxy-4,4-dimethylpentyl)-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(5-hydroxy-4,4-dimethylpentyl)-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(5-hydroxy-4,4-dimethylpentyl)-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.862243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7101993
• LogD (pH = 7.4): 2.3062096
• Log P: 2.6094997
• 摩尔折射率: 91.4637 cm^3
• 极化性: 35.70524 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.38
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8