3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase编号: 737581
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: n1c(noc1CN(C(=O)CCc1cc(no1)O)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)CCc1onc(c1)O
• InChI: InChI=1S/C16H16N4O4/c1-20(15(22)8-7-12-9-13(21)18-23-12)10-14-17-16(19-24-14)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,18,21)
• InChIKey: UCHWPEGGZFBKJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: 3-(3-hydroxy-5-isoxazolyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.200547
• LogD (pH = 7.4): 0.9400625
• Log P: 2.3265958
• 摩尔折射率: 97.3169 cm^3
• 极化性: 32.38043 Å^3
• 极化表面积: 105.49 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: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.02
• 极化表面积: 105.49 Å^2
• 可自由旋转的化学键: 6