2-(dimethylamino)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(4-methylphenyl)acetamide

• ChemBase编号: 790866
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(N(Cc1onc(c1)CC)C)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)C(c1ccc(cc1)C)N(C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-6-15-11-16(23-19-15)12-21(5)18(22)17(20(3)4)14-9-7-13(2)8-10-14/h7-11,17H,6,12H2,1-5H3
• InChIKey: HWEMYVBPGQPDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(3-ethyl-5-isoxazolyl)methyl]-N-methyl-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68833846
• LogD (pH = 7.4): 2.2899027
• Log P: 2.5993388
• 摩尔折射率: 92.2379 cm^3
• 极化性: 35.047287 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.73
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6