3-methyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(6-phenoxypyridin-3-yl)urea

• ChemBase编号: 621864
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(noc1CC(C)C)CN(C(=O)Nc1cnc(Oc2ccccc2)cc1)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)Nc1ccc(nc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C20H23N5O3/c1-14(2)11-19-23-17(24-28-19)13-25(3)20(26)22-15-9-10-18(21-12-15)27-16-7-5-4-6-8-16/h4-10,12,14H,11,13H2,1-3H3,(H,22,26)
• InChIKey: BOZXPKPFUOAFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(6-phenoxypyridin-3-yl)urea
• IUPAC传统名: 3-methyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(6-phenoxypyridin-3-yl)urea
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N'-(6-phenoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.32423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9538834
• LogD (pH = 7.4): 3.9538922
• Log P: 3.9538972
• 摩尔折射率: 106.7451 cm^3
• 极化性: 39.631496 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.04
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7