2-(dimethyl-1,2-oxazol-4-yl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

• ChemBase编号: 514152
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: c1(C(C(=O)O)N(CCc2c(ncs2)C)C)c(onc1C)C
• Canonical SMILES: Cc1ncsc1CCN(C(c1c(C)onc1C)C(=O)O)C
• InChI: InChI=1S/C14H19N3O3S/c1-8-11(21-7-15-8)5-6-17(4)13(14(18)19)12-9(2)16-20-10(12)3/h7,13H,5-6H2,1-4H3,(H,18,19)
• InChIKey: WWRZCMDCSCEOMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.3014487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4933486
• LogD (pH = 7.4): -1.5051781
• Log P: -1.4930259
• 摩尔折射率: 80.6758 cm^3
• 极化性: 30.22306 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: 1.4
• LOG S: -4.72
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6