1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]azetidine-2-carboxylic acid

• ChemBase编号: 550034
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: n1c(noc1CCC(=O)N1C(CC1)C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N1CCC1C(=O)O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H15N3O4/c19-13(18-9-8-11(18)15(20)21)7-6-12-16-14(17-22-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,20,21)
• InChIKey: FUCZMIWGPLWEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]azetidine-2-carboxylic acid
• IUPAC传统名: 1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]azetidine-2-carboxylic acid
• 别名: 1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9288778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14608435
• LogD (pH = 7.4): -1.7936221
• Log P: 1.4324149
• 摩尔折射率: 87.7611 cm^3
• 极化性: 29.66452 Å^3
• 极化表面积: 96.53 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: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.54
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5