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

• ChemBase编号: 590233
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: n1c(cco1)CN(C(=O)COCc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nocc1)C)COCc1ccccc1
• InChI: InChI=1S/C14H16N2O3/c1-16(9-13-7-8-19-15-13)14(17)11-18-10-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3
• InChIKey: YTQSCKCAXUKNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(benzyloxy)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-(benzyloxy)-N-(isoxazol-3-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.780144
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1379057
• LogD (pH = 7.4): 1.1379058
• Log P: 1.1379058
• 摩尔折射率: 70.8577 cm^3
• 极化性: 27.023792 Å^3
• 极化表面积: 55.57 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: 0.96
• LOG S: -1.92
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6