N-(1,2-oxazol-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 571887
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1nocc1
• InChI: InChI=1S/C13H16N4O2S/c18-13(15-7-10-3-6-19-16-10)11-8-14-12(20-11)9-17-4-1-2-5-17/h3,6,8H,1-2,4-5,7,9H2,(H,15,18)
• InChIKey: HSZZICNPFMUGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.217382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.627941
• LogD (pH = 7.4): 0.37595373
• Log P: 0.42964548
• 摩尔折射率: 75.9687 cm^3
• 极化性: 28.466326 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.65
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5