2-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}-2-[4-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 744457
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c1(nnc(o1)C)CN(C(C(=O)O)c1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)C(N(Cc1nnc(o1)C)C)C(=O)O
• InChI: InChI=1S/C14H17N3O3S/c1-9-15-16-12(20-9)8-17(2)13(14(18)19)10-4-6-11(21-3)7-5-10/h4-7,13H,8H2,1-3H3,(H,18,19)
• InChIKey: DWRNIJIAKGQCKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9782047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6011353
• LogD (pH = 7.4): -2.0111074
• Log P: -0.32245365
• 摩尔折射率: 82.4954 cm^3
• 极化性: 31.11471 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.83
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6