2-[methyl(1,2-oxazol-3-ylmethyl)amino]-2-[3-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 567893
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: N(C(c1cc(SC)ccc1)C(=O)O)(Cc1nocc1)C
• Canonical SMILES: CSc1cccc(c1)C(N(Cc1nocc1)C)C(=O)O
• InChI: InChI=1S/C14H16N2O3S/c1-16(9-11-6-7-19-15-11)13(14(17)18)10-4-3-5-12(8-10)20-2/h3-8,13H,9H2,1-2H3,(H,17,18)
• InChIKey: CPLYEDAUPFVKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(1,2-oxazol-3-ylmethyl)amino]-2-[3-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: [methyl(1,2-oxazol-3-ylmethyl)amino][3-(methylsulfanyl)phenyl]acetic acid
• 别名: [(isoxazol-3-ylmethyl)(methyl)amino][3-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.9807367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5844532
• LogD (pH = 7.4): -0.7228284
• Log P: 0.7613465
• 摩尔折射率: 78.7219 cm^3
• 极化性: 30.20307 Å^3
• 极化表面积: 66.57 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.37
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6