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

• ChemBase编号: 709937
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCc1nocc1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1ccon1)C
• InChI: InChI=1S/C15H19N3O2/c1-11-6-4-5-7-13(11)14(18(2)3)15(19)16-10-12-8-9-20-17-12/h4-9,14H,10H2,1-3H3,(H,16,19)
• InChIKey: FKUPMGBDSIRULM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.088035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19356461
• LogD (pH = 7.4): 1.4021951
• Log P: 1.7052274
• 摩尔折射率: 77.7231 cm^3
• 极化性: 29.605616 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 1.34
• LOG S: -2.34
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5