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

• ChemBase编号: 572647
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: n1c(noc1CCC(=O)NC1(C(=O)O)CCOCC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CCOCC1)C(=O)O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N3O5/c21-13(19-17(16(22)23)8-10-24-11-9-17)6-7-14-18-15(20-25-14)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,19,21)(H,22,23)
• InChIKey: QBOZXAYVYFDGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamido]oxane-4-carboxylic acid
• IUPAC传统名: 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamido]oxane-4-carboxylic acid
• 别名: 4-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.98004
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.45923722
• LogD (pH = 7.4): -2.126258
• Log P: 1.0699755
• 摩尔折射率: 98.738 cm^3
• 极化性: 34.056892 Å^3
• 极化表面积: 114.55 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: 2
• Log P: 1.19
• LOG S: -2.73
• 极化表面积: 114.55 Å^2
• 可自由旋转的化学键: 6