2-(dimethylamino)-N-[(5-ethylpyridin-2-yl)methyl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 685438
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C19H25N3O/c1-5-15-10-11-16(20-12-15)13-21-19(23)18(22(3)4)17-9-7-6-8-14(17)2/h6-12,18H,5,13H2,1-4H3,(H,21,23)
• InChIKey: YRXQDCOIWLLQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(5-ethylpyridin-2-yl)methyl]-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(5-ethylpyridin-2-yl)methyl]-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.761472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.132598
• LogD (pH = 7.4): 2.7773085
• Log P: 3.0809996
• 摩尔折射率: 93.7664 cm^3
• 极化性: 36.346924 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: 2.98
• LOG S: -2.72
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6