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

• ChemBase编号: 549798
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(onc1CCN(C(=O)Nc1cc(c2ocnc2)ccc1)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C18H21N5O3/c1-12(2)17-21-16(22-26-17)7-8-23(3)18(24)20-14-6-4-5-13(9-14)15-10-19-11-25-15/h4-6,9-12H,7-8H2,1-3H3,(H,20,24)
• InChIKey: LOSFKHAXSROZDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.186457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6079226
• LogD (pH = 7.4): 2.6079283
• Log P: 2.607929
• 摩尔折射率: 98.1951 cm^3
• 极化性: 37.12357 Å^3
• 极化表面积: 97.29 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.97
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 6