4-methyl-2-[(oxolan-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 123141
• 分子式: C10H14N2O3S
• 平均质量: 242.29476
• 单一同位素质量: 242.07251332
• SMILES: c1(c(nc(s1)NCC1OCCC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)NCC1CCCO1
• InChI: InChI=1S/C10H14N2O3S/c1-6-8(9(13)14)16-10(12-6)11-5-7-3-2-4-15-7/h7H,2-5H2,1H3,(H,11,12)(H,13,14)
• InChIKey: JZHCJZBEZQCGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[(oxolan-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-[(oxolan-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-(((tetrahydrofuran-2-yl)methyl)amino)thiazole-5-carboxylic acid

登记号

• PubChem SID: 162217494
• PubChem CID: 20109888

理论计算性质

• Acid pKa: 3.9027631
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48664144
• LogD (pH = 7.4): -2.0897076
• Log P: 1.1290482
• 摩尔折射率: 60.82 cm^3
• 极化性: 22.655855 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true