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

• ChemBase编号: 384380
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1CCN(C(=O)Nc1cc(c2cnccc2)ccc1)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Nc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-14(2)19-23-18(24-27-19)9-11-25(3)20(26)22-17-8-4-6-15(12-17)16-7-5-10-21-13-16/h4-8,10,12-14H,9,11H2,1-3H3,(H,22,26)
• InChIKey: OSXHNZBQBZLZMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.28784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4692767
• LogD (pH = 7.4): 3.5274491
• Log P: 3.5282567
• 摩尔折射率: 105.4513 cm^3
• 极化性: 40.217716 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: 2.19
• LOG S: -3.73
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6