3-(propan-2-yl)-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 394057
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)c1cc(no1)C(C)C)C
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)NC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C16H17N5O3/c1-9(2)12-7-13(23-20-12)15(22)18-10(3)16-19-14(21-24-16)11-5-4-6-17-8-11/h4-10H,1-3H3,(H,18,22)
• InChIKey: BVVCUTBBKTVJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-{1-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.199512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0646095
• LogD (pH = 7.4): 2.0702486
• Log P: 2.070385
• 摩尔折射率: 97.4493 cm^3
• 极化性: 32.435997 Å^3
• 极化表面积: 106.94 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: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.73
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5