3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-[2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 380057
• 分子式: C16H18N8O3
• 平均质量: 370.36592
• 单一同位素质量: 370.15018648
• SMILES: n1c(onc1CCNC(=O)Nc1c(n2nnnc2)cccc1)C1OCCC1
• Canonical SMILES: O=C(Nc1ccccc1n1cnnn1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H18N8O3/c25-16(19-11-4-1-2-5-12(11)24-10-18-22-23-24)17-8-7-14-20-15(27-21-14)13-6-3-9-26-13/h1-2,4-5,10,13H,3,6-9H2,(H2,17,19,25)
• InChIKey: FEBNCELPZSOCAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.445736
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9693336
• LogD (pH = 7.4): 0.96932995
• Log P: 0.9693337
• 摩尔折射率: 99.0485 cm^3
• 极化性: 35.674103 Å^3
• 极化表面积: 132.88 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: 8
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.8
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 6