2-(dimethyl-1,2-oxazol-4-yl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 351306
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(C(N2CCN(Cc3nc(sc3)C)CC2)C(=O)O)c(onc1C)C
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C16H22N4O3S/c1-10-14(11(2)23-18-10)15(16(21)22)20-6-4-19(5-7-20)8-13-9-24-12(3)17-13/h9,15H,4-8H2,1-3H3,(H,21,22)
• InChIKey: HSSPDCXGKAOJCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -6.128693
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6613728
• LogD (pH = 7.4): -2.465424
• Log P: -1.6320792
• 摩尔折射率: 91.4034 cm^3
• 极化性: 34.77224 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -4.09
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5