2-(dimethylamino)-N-(3-hydroxy-3-methylbutyl)-N-methyl-2-(3-methylphenyl)acetamide

• ChemBase编号: 549713
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(CCC(O)(C)C)C
• Canonical SMILES: CN(C(C(=O)N(CCC(O)(C)C)C)c1cccc(c1)C)C
• InChI: InChI=1S/C17H28N2O2/c1-13-8-7-9-14(12-13)15(18(4)5)16(20)19(6)11-10-17(2,3)21/h7-9,12,15,21H,10-11H2,1-6H3
• InChIKey: SMNPOCDGGGUILW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(3-hydroxy-3-methylbutyl)-N-methyl-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(3-hydroxy-3-methylbutyl)-N-methyl-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(3-hydroxy-3-methylbutyl)-N-methyl-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.354322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06744387
• LogD (pH = 7.4): 1.5254761
• Log P: 1.8254225
• 摩尔折射率: 87.3021 cm^3
• 极化性: 33.861084 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: 2.04
• LOG S: -3.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6