3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(quinolin-8-yl)urea

• ChemBase编号: 314895
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(onc1CCNC(=O)Nc1c2ncccc2ccc1)C1OCCC1
• Canonical SMILES: O=C(Nc1cccc2c1nccc2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H19N5O3/c24-18(21-13-6-1-4-12-5-2-9-19-16(12)13)20-10-8-15-22-17(26-23-15)14-7-3-11-25-14/h1-2,4-6,9,14H,3,7-8,10-11H2,(H2,20,21,24)
• InChIKey: VMANMEXOQLLTQO-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-(quinolin-8-yl)urea
• IUPAC传统名: 3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(quinolin-8-yl)urea
• 别名: N-quinolin-8-yl-N'-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.887196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1551323
• LogD (pH = 7.4): 2.1582289
• Log P: 2.1582825
• 摩尔折射率: 96.0349 cm^3
• 极化性: 36.843998 Å^3
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.19
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 5