2-(1,2-benzoxazol-3-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 397284
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: n1c(onc1CCNC(=O)Cc1noc2c1cccc2)C1OCCC1
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H18N4O4/c22-16(10-12-11-4-1-2-5-13(11)24-20-12)18-8-7-15-19-17(25-21-15)14-6-3-9-23-14/h1-2,4-5,14H,3,6-10H2,(H,18,22)
• InChIKey: IDXZVTIQWXIQEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• 别名: 2-(1,2-benzisoxazol-3-yl)-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.684234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.744224
• LogD (pH = 7.4): 1.744224
• Log P: 1.744224
• 摩尔折射率: 89.1014 cm^3
• 极化性: 34.483147 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.57
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6