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

• ChemBase编号: 704616
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: n1c(onc1CCC)CN(C(c1cscc1)C(=O)O)C
• Canonical SMILES: CCCc1noc(n1)CN(C(c1cscc1)C(=O)O)C
• InChI: InChI=1S/C13H17N3O3S/c1-3-4-10-14-11(19-15-10)7-16(2)12(13(17)18)9-5-6-20-8-9/h5-6,8,12H,3-4,7H2,1-2H3,(H,17,18)
• InChIKey: KKYDITAHIHHXBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.287577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7743846
• LogD (pH = 7.4): -0.6398928
• Log P: 2.6379626
• 摩尔折射率: 75.9444 cm^3
• 极化性: 28.626898 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: 2.97
• LOG S: -5.96
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7