2-(1H-imidazol-1-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 755334
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(noc1CN(C(=O)C(n1cncc1)C)C)c1ncccc1
• Canonical SMILES: O=C(C(n1cncc1)C)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H16N6O2/c1-11(21-8-7-16-10-21)15(22)20(2)9-13-18-14(19-23-13)12-5-3-4-6-17-12/h3-8,10-11H,9H2,1-2H3
• InChIKey: MWCHHADJRBHIMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 2-(imidazol-1-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 2-(1H-imidazol-1-yl)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33981505
• LogD (pH = 7.4): 0.9100877
• Log P: 0.9722825
• 摩尔折射率: 93.5415 cm^3
• 极化性: 31.68792 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.07
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5