N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 618699
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1cc(n2nccc2)ccc1)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)c1cccc(c1)n1cccn1)C)C
• InChI: InChI=1S/C18H21N5O2/c1-13(2)10-17-20-16(21-25-17)12-22(3)18(24)14-6-4-7-15(11-14)23-9-5-8-19-23/h4-9,11,13H,10,12H2,1-3H3
• InChIKey: GMSAPCRIXMAFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(pyrazol-1-yl)benzamide
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8180952
• LogD (pH = 7.4): 2.8181515
• Log P: 2.8181522
• 摩尔折射率: 96.2481 cm^3
• 极化性: 35.91746 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.73
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6