N'-(2,5-dimethylphenyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanediamide

• ChemBase编号: 330150
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(cc(o1)CNC(=O)CC(=O)Nc1c(ccc(c1)C)C)c1ncccc1
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H20N4O3/c1-13-6-7-14(2)17(9-13)23-20(26)11-19(25)22-12-15-10-18(24-27-15)16-5-3-4-8-21-16/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: RXIUFWZHNAUTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,5-dimethylphenyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanediamide
• IUPAC传统名: N'-(2,5-dimethylphenyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-[(3-pyridin-2-ylisoxazol-5-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.930105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7570255
• LogD (pH = 7.4): 2.7570329
• Log P: 2.757034
• 摩尔折射率: 102.2338 cm^3
• 极化性: 39.266705 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.06
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6