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

• ChemBase编号: 446421
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: n1c(noc1C1CC1)CN(C(C(=O)O)c1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)C(N(Cc1noc(n1)C1CC1)C)C(=O)O
• InChI: InChI=1S/C16H19N3O3S/c1-19(9-13-17-15(22-18-13)11-3-4-11)14(16(20)21)10-5-7-12(23-2)8-6-10/h5-8,11,14H,3-4,9H2,1-2H3,(H,20,21)
• InChIKey: GAQNWZPOSKURNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9672933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7073247
• LogD (pH = 7.4): 0.06124479
• Log P: 2.44226
• 摩尔折射率: 89.7688 cm^3
• 极化性: 34.06339 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.0
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7