2-(dimethylamino)-N-{2-[ethyl(methyl)amino]-2-methylpropyl}-2-(2-methylphenyl)acetamide

• ChemBase编号: 702993
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCC(N(CC)C)(C)C
• Canonical SMILES: CCN(C(CNC(=O)C(c1ccccc1C)N(C)C)(C)C)C
• InChI: InChI=1S/C18H31N3O/c1-8-21(7)18(3,4)13-19-17(22)16(20(5)6)15-12-10-9-11-14(15)2/h9-12,16H,8,13H2,1-7H3,(H,19,22)
• InChIKey: QCVZIKKFUBEMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[ethyl(methyl)amino]-2-methylpropyl}-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[ethyl(methyl)amino]-2-methylpropyl}-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{2-[ethyl(methyl)amino]-2-methylpropyl}-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.917213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6320474
• LogD (pH = 7.4): 0.3624648
• Log P: 2.6073413
• 摩尔折射率: 94.0154 cm^3
• 极化性: 36.631344 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: 2.84
• LOG S: -3.85
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7