3-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}urea

• ChemBase编号: 581506
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: n1c(onc1C1CC1)C(NC(=O)Nc1ccc(SCc2occc2)cc1)C
• Canonical SMILES: O=C(NC(c1onc(n1)C1CC1)C)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C19H20N4O3S/c1-12(18-22-17(23-26-18)13-4-5-13)20-19(24)21-14-6-8-16(9-7-14)27-11-15-3-2-10-25-15/h2-3,6-10,12-13H,4-5,11H2,1H3,(H2,20,21,24)
• InChIKey: OYERXBGDDZHEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}urea
• 别名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-N'-{4-[(2-furylmethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.516198
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9111176
• LogD (pH = 7.4): 3.911117
• Log P: 3.9111176
• 摩尔折射率: 105.5332 cm^3
• 极化性: 38.987713 Å^3
• 极化表面积: 93.19 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.51
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 7