2-[(5-{[2-(2,5-dimethylphenoxy)propanamido]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid

• ChemBase编号: 783876
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: o1c(nnc1CNC(=O)C(Oc1c(ccc(c1)C)C)C)SCC(=O)O
• Canonical SMILES: CC(C(=O)NCc1nnc(o1)SCC(=O)O)Oc1cc(C)ccc1C
• InChI: InChI=1S/C16H19N3O5S/c1-9-4-5-10(2)12(6-9)23-11(3)15(22)17-7-13-18-19-16(24-13)25-8-14(20)21/h4-6,11H,7-8H2,1-3H3,(H,17,22)(H,20,21)
• InChIKey: KMKQKISHANKETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[2-(2,5-dimethylphenoxy)propanamido]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
• IUPAC传统名: [(5-{[2-(2,5-dimethylphenoxy)propanamido]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
• 别名: {[5-({[2-(2,5-dimethylphenoxy)propanoyl]amino}methyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3065722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.612523
• LogD (pH = 7.4): -1.8606198
• Log P: 1.5640942
• 摩尔折射率: 93.2306 cm^3
• 极化性: 35.221687 Å^3
• 极化表面积: 114.55 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: 7
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.45
• 极化表面积: 114.55 Å^2
• 可自由旋转的化学键: 8