N-methyl-3-{[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 523253
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nc(no1)CN1CC(=O)N(CC1C)c1ccc(cc1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C17H21N5O3/c1-11-4-6-13(7-5-11)22-8-12(2)21(10-15(22)23)9-14-19-17(25-20-14)16(24)18-3/h4-7,12H,8-10H2,1-3H3,(H,18,24)
• InChIKey: WBKGBNDIHJTZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-methyl-3-{[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: N-methyl-3-{[2-methyl-4-(4-methylphenyl)-5-oxo-1-piperazinyl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.611375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1934992
• LogD (pH = 7.4): 1.1953912
• Log P: 1.19544
• 摩尔折射率: 93.1486 cm^3
• 极化性: 34.58692 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.07
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4