3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[4-(furan-2-yl)phenyl]-3-methylurea

• ChemBase编号: 567011
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1CCN(C(=O)Nc1ccc(c2occc2)cc1)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C19H20N4O3/c1-23(11-10-17-21-18(26-22-17)14-4-5-14)19(24)20-15-8-6-13(7-9-15)16-3-2-12-25-16/h2-3,6-9,12,14H,4-5,10-11H2,1H3,(H,20,24)
• InChIKey: ORIKWRJWLGJVSL-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]-1-[4-(furan-2-yl)phenyl]-3-methylurea
• IUPAC传统名: 3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[4-(furan-2-yl)phenyl]-3-methylurea
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-[4-(2-furyl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.07059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3471856
• LogD (pH = 7.4): 3.3471847
• Log P: 3.3471856
• 摩尔折射率: 98.1969 cm^3
• 极化性: 37.264828 Å^3
• 极化表面积: 84.4 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: -3.64
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6