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

• ChemBase编号: 362780
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(noc1CN(C(=O)CCn1c(nc2c1cccc2)C)C)c1ncccc1
• Canonical SMILES: CN(C(=O)CCn1c(C)nc2c1cccc2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H20N6O2/c1-14-22-15-7-3-4-9-17(15)26(14)12-10-19(27)25(2)13-18-23-20(24-28-18)16-8-5-6-11-21-16/h3-9,11H,10,12-13H2,1-2H3
• InChIKey: CZBUPKBIDIHAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(2-methyl-1,3-benzodiazol-1-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: N-methyl-3-(2-methyl-1H-benzimidazol-1-yl)-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): 1.6714613
• LogD (pH = 7.4): 2.3351083
• Log P: 2.3588438
• 摩尔折射率: 114.1434 cm^3
• 极化性: 40.914227 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.69
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6