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

• ChemBase编号: 582646
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(N(Cc1nnc(o1)CC)C(C)C)Nc1ccc(OCC(=C)C)cc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccc(cc1)OCC(=C)C)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-6-17-21-22-18(26-17)11-23(14(4)5)19(24)20-15-7-9-16(10-8-15)25-12-13(2)3/h7-10,14H,2,6,11-12H2,1,3-5H3,(H,20,24)
• InChIKey: GILBMNXXKXPDCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5177655
• LogD (pH = 7.4): 2.5177653
• Log P: 2.5177655
• 摩尔折射率: 102.3992 cm^3
• 极化性: 37.988888 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.62
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8