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

• ChemBase编号: 664119
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(oc(nn1)C(C)C)C(NC(=O)Nc1c(OCc2occc2)cccc1)C
• Canonical SMILES: O=C(NC(c1nnc(o1)C(C)C)C)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C19H22N4O4/c1-12(2)17-22-23-18(27-17)13(3)20-19(24)21-15-8-4-5-9-16(15)26-11-14-7-6-10-25-14/h4-10,12-13H,11H2,1-3H3,(H2,20,21,24)
• InChIKey: LBFQLLFWHCDPBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.930498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4425654
• LogD (pH = 7.4): 2.4425535
• Log P: 2.4425657
• 摩尔折射率: 100.9623 cm^3
• 极化性: 37.364906 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.24
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 7