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

• ChemBase编号: 793974
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)C(C)C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N5O3/c1-10(2)13-7-12(19-23-13)16(22)21(3)9-14-18-15(20-24-14)11-5-4-6-17-8-11/h4-8,10H,9H2,1-3H3
• InChIKey: KPKOGARHQDOARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(propan-2-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-methyl-N-{[3-(3-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): 1.931461
• LogD (pH = 7.4): 1.9371636
• Log P: 1.9372369
• 摩尔折射率: 97.955 cm^3
• 极化性: 32.438377 Å^3
• 极化表面积: 98.15 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: 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: 5