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

• ChemBase编号: 625386
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1c(onc1CCNC(=O)Nc1ccc(SCc2occc2)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)SCc1ccco1)NCCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H22N4O3S/c1-13(2)18-22-17(23-26-18)9-10-20-19(24)21-14-5-7-16(8-6-14)27-12-15-4-3-11-25-15/h3-8,11,13H,9-10,12H2,1-2H3,(H2,20,21,24)
• InChIKey: FWIAPYHYVRVPFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.593693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0478363
• LogD (pH = 7.4): 4.0478363
• Log P: 4.0478363
• 摩尔折射率: 107.5409 cm^3
• 极化性: 39.70747 Å^3
• 极化表面积: 93.19 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: 2
• Log P: 2.49
• LOG S: -4.14
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 8