2-(dimethylamino)-N-ethyl-2-(3-methylphenyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 843545
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)C(c1cccc(c1)C)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O/c1-5-22(14-16-9-11-20-12-10-16)19(23)18(21(3)4)17-8-6-7-15(2)13-17/h6-13,18H,5,14H2,1-4H3
• InChIKey: RFFZOPTVHYVJGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.620437
• LogD (pH = 7.4): 2.3209138
• Log P: 2.6220217
• 摩尔折射率: 94.2917 cm^3
• 极化性: 36.42487 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.7
• LOG S: -2.48
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6