2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 784673
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(Cc1nocc1)C
• Canonical SMILES: CN(C(C(=O)N(Cc1nocc1)C)c1cccc(c1)C)C
• InChI: InChI=1S/C16H21N3O2/c1-12-6-5-7-13(10-12)15(18(2)3)16(20)19(4)11-14-8-9-21-17-14/h5-10,15H,11H2,1-4H3
• InChIKey: KAYLJNWYZSQAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-N-(3-isoxazolylmethyl)-N-methyl-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.036546465
• LogD (pH = 7.4): 1.6292207
• Log P: 1.9289035
• 摩尔折射率: 82.6198 cm^3
• 极化性: 31.445421 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: 1.62
• LOG S: -2.68
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5