2-(propan-2-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 364691
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: n1c(oc2c1cc(C(=O)NCc1nc(on1)Cc1sccc1)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C19H18N4O3S/c1-11(2)19-21-14-8-12(5-6-15(14)25-19)18(24)20-10-16-22-17(26-23-16)9-13-4-3-7-27-13/h3-8,11H,9-10H2,1-2H3,(H,20,24)
• InChIKey: MHDBZWVFMPHKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-5-carboxamide
• 别名: 2-isopropyl-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.068642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8045223
• LogD (pH = 7.4): 3.8045235
• Log P: 3.8045235
• 摩尔折射率: 101.1322 cm^3
• 极化性: 38.69402 Å^3
• 极化表面积: 94.05 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: 1
• Log P: 2.49
• LOG S: -4.12
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6