4-methyl-2-{2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]ethyl}-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 438968
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: c1(c(nc(s1)CCNC(=O)CCc1c(ncs1)C)C)C(=O)O
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C14H17N3O3S2/c1-8-10(21-7-16-8)3-4-11(18)15-6-5-12-17-9(2)13(22-12)14(19)20/h7H,3-6H2,1-2H3,(H,15,18)(H,19,20)
• InChIKey: OUWUHGFJOPZTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]ethyl}-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-{2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]ethyl}-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-(2-{[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.161156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.395309
• LogD (pH = 7.4): -2.456877
• Log P: 0.6600992
• 摩尔折射率: 83.9027 cm^3
• 极化性: 31.920057 Å^3
• 极化表面积: 92.18 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.6
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 7