2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 630624
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCc1cnccc1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCc1cccnc1)C
• InChI: InChI=1S/C18H23N3O/c1-14-6-8-16(9-7-14)17(21(2)3)18(22)20-12-10-15-5-4-11-19-13-15/h4-9,11,13,17H,10,12H2,1-3H3,(H,20,22)
• InChIKey: RCROZVOMGTWRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.412949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36353466
• LogD (pH = 7.4): 2.0377028
• Log P: 2.330199
• 摩尔折射率: 89.4014 cm^3
• 极化性: 34.58188 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