2-(dimethyl-1,2-oxazol-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide

• ChemBase编号: 513750
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: c1(c(onc1C)C)CC(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C15H18N2O3/c1-10-14(11(2)20-17-10)8-15(18)16-9-12-5-4-6-13(7-12)19-3/h4-7H,8-9H2,1-3H3,(H,16,18)
• InChIKey: DLZXQPCRYSFMNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.780443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2899588
• LogD (pH = 7.4): 1.2900057
• Log P: 1.2900063
• 摩尔折射率: 76.3435 cm^3
• 极化性: 28.691242 Å^3
• 极化表面积: 64.36 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: 1.05
• LOG S: -3.09
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4