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

• ChemBase编号: 862319
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C16H17N5O3/c1-3-4-12-9-13(19-23-12)16(22)21(2)10-14-18-15(20-24-14)11-5-7-17-8-6-11/h5-9H,3-4,10H2,1-2H3
• InChIKey: CQOCLKFONZFHHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9760264
• LogD (pH = 7.4): 1.9765686
• Log P: 1.9765755
• 摩尔折射率: 98.0844 cm^3
• 极化性: 32.437263 Å^3
• 极化表面积: 98.15 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: 0
• Log P: 0.76
• LOG S: -2.24
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6