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

• ChemBase编号: 437426
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1CCNC(=O)Nc1c(c2oc(cc2)C)cccc1)C1CC1
• Canonical SMILES: O=C(Nc1ccccc1c1ccc(o1)C)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C19H20N4O3/c1-12-6-9-16(25-12)14-4-2-3-5-15(14)21-19(24)20-11-10-17-22-18(23-26-17)13-7-8-13/h2-6,9,13H,7-8,10-11H2,1H3,(H2,20,21,24)
• InChIKey: GAAYQWXORLMBLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.476444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2681236
• LogD (pH = 7.4): 3.26812
• Log P: 3.2681236
• 摩尔折射率: 98.4499 cm^3
• 极化性: 37.191616 Å^3
• 极化表面积: 93.19 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: 2
• Log P: 2.48
• LOG S: -3.89
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 6