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

• ChemBase编号: 679873
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: C(=O)(N(C(c1nocc1)C)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C16H20N2O4/c1-11(13-7-8-22-17-13)18(2)16(19)10-12-5-6-14(20-3)15(9-12)21-4/h5-9,11H,10H2,1-4H3
• InChIKey: PNUSXWWZYDIOGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-(1-isoxazol-3-ylethyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6753156
• LogD (pH = 7.4): 1.6753157
• Log P: 1.6753157
• 摩尔折射率: 81.9339 cm^3
• 极化性: 31.383583 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.04
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6