N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 436918
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1c(noc1CN(C(=O)CC1N(CC(C)C)CCNC1=O)C)c1ccncc1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(Cc1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C19H26N6O3/c1-13(2)11-25-9-8-21-19(27)15(25)10-17(26)24(3)12-16-22-18(23-28-16)14-4-6-20-7-5-14/h4-7,13,15H,8-12H2,1-3H3,(H,21,27)
• InChIKey: LKKITFQCPAWZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.926819
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1295173
• LogD (pH = 7.4): 0.3777001
• Log P: 0.60072976
• 摩尔折射率: 114.5216 cm^3
• 极化性: 40.16707 Å^3
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -0.41
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 6