2-(dimethylamino)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 848638
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: c1(C(C(=O)NCC(CN(C)C)(C)C)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(CC(CNC(=O)C(c1cccc(c1)C)N(C)C)(C)C)C
• InChI: InChI=1S/C18H31N3O/c1-14-9-8-10-15(11-14)16(21(6)7)17(22)19-12-18(2,3)13-20(4)5/h8-11,16H,12-13H2,1-7H3,(H,19,22)
• InChIKey: UZGVZFBJTFFTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.96257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6025677
• LogD (pH = 7.4): 0.39002135
• Log P: 2.5850165
• 摩尔折射率: 93.8345 cm^3
• 极化性: 36.63104 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.59
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7