4-methyl-2-{2-[(5-phenyl-1,2-oxazol-3-yl)formamido]ethyl}-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 432301
• 分子式: C17H15N3O4S
• 平均质量: 357.3837
• 单一同位素质量: 357.07832698
• SMILES: c1(c(nc(s1)CCNC(=O)c1noc(c1)c1ccccc1)C)C(=O)O
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C17H15N3O4S/c1-10-15(17(22)23)25-14(19-10)7-8-18-16(21)12-9-13(24-20-12)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,18,21)(H,22,23)
• InChIKey: ZPPGCNYMJWTZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[(5-phenyl-1,2-oxazol-3-yl)formamido]ethyl}-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-{2-[(5-phenyl-1,2-oxazol-3-yl)formamido]ethyl}-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-(2-{[(5-phenyl-3-isoxazolyl)carbonyl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0415018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.445458
• LogD (pH = 7.4): -1.4895554
• Log P: 1.980022
• 摩尔折射率: 91.596 cm^3
• 极化性: 35.33025 Å^3
• 极化表面积: 105.32 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: 2
• Log P: 1.96
• LOG S: -3.48
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 6