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

• ChemBase编号: 704310
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: n1c(onc1CNC(=O)Nc1c(OCC2OCCC2)cccc1)c1occc1
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H20N4O5/c24-19(20-11-17-22-18(28-23-17)16-8-4-10-26-16)21-14-6-1-2-7-15(14)27-12-13-5-3-9-25-13/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H2,20,21,24)
• InChIKey: BJKBSQHCROYYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.954491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5126402
• LogD (pH = 7.4): 2.5126286
• Log P: 2.5126402
• 摩尔折射率: 111.4442 cm^3
• 极化性: 38.13756 Å^3
• 极化表面积: 111.65 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: 7
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.29
• 极化表面积: 111.65 Å^2
• 可自由旋转的化学键: 7