2-(dimethyl-1,2-oxazol-4-yl)-2-[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]acetic acid

• ChemBase编号: 688388
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(C(N(Cc2cc(SC)ccc2)C)C(=O)O)c(onc1C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(c1c(C)noc1C)C(=O)O)C
• InChI: InChI=1S/C16H20N2O3S/c1-10-14(11(2)21-17-10)15(16(19)20)18(3)9-12-6-5-7-13(8-12)22-4/h5-8,15H,9H2,1-4H3,(H,19,20)
• InChIKey: XMXWSKVUJFCCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-2-[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]acetic acid
• IUPAC传统名: (dimethyl-1,2-oxazol-4-yl)[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]acetic acid
• 别名: (3,5-dimethylisoxazol-4-yl){methyl[3-(methylthio)benzyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1865442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40498453
• LogD (pH = 7.4): -0.31985885
• Log P: 0.4228246
• 摩尔折射率: 88.9853 cm^3
• 极化性: 33.7217 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: 3.22
• LOG S: -6.36
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6