4-(3-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase编号: 679272
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCCc1c(non1)C(=O)O
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCCc1nonc1C(=O)O
• InChI: InChI=1S/C14H18N4O4S/c1-7(2)13-16-8(3)11(23-13)12(19)15-6-4-5-9-10(14(20)21)18-22-17-9/h7H,4-6H2,1-3H3,(H,15,19)(H,20,21)
• InChIKey: JCHQUDDOQSQPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC传统名: 4-{3-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• 别名: 4-(3-{[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]amino}propyl)-1,2,5-oxadiazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.731338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.471282
• LogD (pH = 7.4): -1.9933788
• Log P: 1.3006488
• 摩尔折射率: 84.0588 cm^3
• 极化性: 30.97431 Å^3
• 极化表面积: 118.21 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: 7
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.85
• 极化表面积: 118.21 Å^2
• 可自由旋转的化学键: 7