2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 597616
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(C(C(=O)NCCc2cnccc2)N(C)C)cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCc1cccnc1)N(C)C
• InChI: InChI=1S/C18H23N3O/c1-14-6-4-8-16(12-14)17(21(2)3)18(22)20-11-9-15-7-5-10-19-13-15/h4-8,10,12-13,17H,9,11H2,1-3H3,(H,20,22)
• InChIKey: PAOCRNIGFZILDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.413338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38267624
• LogD (pH = 7.4): 2.047289
• Log P: 2.330199
• 摩尔折射率: 89.4014 cm^3
• 极化性: 34.581924 Å^3
• 极化表面积: 45.23 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: 2.14
• LOG S: -1.9
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6