3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-1-[3-(2-methylphenyl)phenyl]urea

• ChemBase编号: 448046
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(onc1CCN(C(=O)Nc1cc(c2c(C)cccc2)ccc1)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Nc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C22H24N4O2/c1-15-6-3-4-9-19(15)17-7-5-8-18(14-17)23-22(27)26(2)13-12-20-24-21(28-25-20)16-10-11-16/h3-9,14,16H,10-13H2,1-2H3,(H,23,27)
• InChIKey: DWGTXQJOIMWPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-1-[3-(2-methylphenyl)phenyl]urea
• IUPAC传统名: 3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-1-[3-(2-methylphenyl)phenyl]urea
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-N'-(2'-methylbiphenyl-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.300302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.791396
• LogD (pH = 7.4): 4.7913957
• Log P: 4.7913966
• 摩尔折射率: 110.8472 cm^3
• 极化性: 42.151707 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.54
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6