2-(dimethylamino)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 650682
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(Cc1onc(c1)C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N(Cc1onc(c1)C)C)C
• InChI: InChI=1S/C17H23N3O2/c1-12-8-6-7-9-15(12)16(19(3)4)17(21)20(5)11-14-10-13(2)18-22-14/h6-10,16H,11H2,1-5H3
• InChIKey: RVNDXFGLDWPZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.044532314
• LogD (pH = 7.4): 1.5719227
• Log P: 1.8988029
• 摩尔折射率: 87.611 cm^3
• 极化性: 33.20682 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.17
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5