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

• ChemBase编号: 344993
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1CC(C)C)CN(C(=O)Nc1cc(c2ncccc2)ccc1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Nc1cccc(c1)c1ccccn1)C)C
• InChI: InChI=1S/C20H23N5O2/c1-14(2)11-18-23-19(27-24-18)13-25(3)20(26)22-16-8-6-7-15(12-16)17-9-4-5-10-21-17/h4-10,12,14H,11,13H2,1-3H3,(H,22,26)
• InChIKey: GTCTZAXYVXVUJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.173553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8863099
• LogD (pH = 7.4): 3.9157083
• Log P: 3.9160979
• 摩尔折射率: 104.955 cm^3
• 极化性: 40.21846 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 2.5
• LOG S: -4.0
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6