N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 433761
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: n1c(onc1CNC(=O)c1sc(nc1)CN1CCCC1)c1occc1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C16H17N5O3S/c22-15(12-8-17-14(25-12)10-21-5-1-2-6-21)18-9-13-19-16(24-20-13)11-4-3-7-23-11/h3-4,7-8H,1-2,5-6,9-10H2,(H,18,22)
• InChIKey: FZAPXIBCQHZFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.0991535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2836378
• LogD (pH = 7.4): 1.2876161
• Log P: 1.3412708
• 摩尔折射率: 102.6682 cm^3
• 极化性: 34.77797 Å^3
• 极化表面积: 97.29 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: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.76
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 6