N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 541127
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(onc1CCNC(=O)c1cc2nc(oc2cc1)C(C)C)C1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H22N4O4/c1-11(2)18-21-13-10-12(5-6-14(13)26-18)17(24)20-8-7-16-22-19(27-23-16)15-4-3-9-25-15/h5-6,10-11,15H,3-4,7-9H2,1-2H3,(H,20,24)
• InChIKey: XCBIVEMDLZOHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,3-benzoxazole-5-carboxamide
• 别名: 2-isopropyl-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5983033
• LogD (pH = 7.4): 2.5983045
• Log P: 2.5983045
• 摩尔折射率: 97.9595 cm^3
• 极化性: 37.859463 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: 0.88
• LOG S: -2.65
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6