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

• ChemBase编号: 763552
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c1(nc(on1)CCC(=O)NCc1cc(no1)c1cnccc1)c1c(C)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1C)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H19N5O3/c1-14-5-2-3-7-17(14)21-24-20(29-26-21)9-8-19(27)23-13-16-11-18(25-28-16)15-6-4-10-22-12-15/h2-7,10-12H,8-9,13H2,1H3,(H,23,27)
• InChIKey: DOKSJRPEPSGAAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.318711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9545405
• LogD (pH = 7.4): 2.9704642
• Log P: 2.9706724
• 摩尔折射率: 117.7187 cm^3
• 极化性: 41.684433 Å^3
• 极化表面积: 106.94 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: 1.22
• LOG S: -3.08
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7