4-(benzyloxy)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]butanamide

• ChemBase编号: 839179
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: n1oc(cc1C)CNC(=O)CCCOCc1ccccc1
• Canonical SMILES: O=C(NCc1onc(c1)C)CCCOCc1ccccc1
• InChI: InChI=1S/C16H20N2O3/c1-13-10-15(21-18-13)11-17-16(19)8-5-9-20-12-14-6-3-2-4-7-14/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H,17,19)
• InChIKey: KUHSEXKUUWLZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]butanamide
• IUPAC传统名: 4-(benzyloxy)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]butanamide
• 别名: 4-(benzyloxy)-N-[(3-methylisoxazol-5-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.552929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4097986
• LogD (pH = 7.4): 1.4098028
• Log P: 1.409803
• 摩尔折射率: 80.4066 cm^3
• 极化性: 30.618717 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.44
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 8