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

• ChemBase编号: 720982
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: n1c(onc1CCNC(=O)c1oc(cc1)Oc1ccccc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H19N3O5/c23-18(14-8-9-17(26-14)25-13-5-2-1-3-6-13)20-11-10-16-21-19(27-22-16)15-7-4-12-24-15/h1-3,5-6,8-9,15H,4,7,10-12H2,(H,20,23)
• InChIKey: CUVGEAGEYYOTFM-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}-5-phenoxyfuran-2-carboxamide
• IUPAC传统名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-5-phenoxyfuran-2-carboxamide
• 别名: 5-phenoxy-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.862696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2081826
• LogD (pH = 7.4): 2.2081823
• Log P: 2.2081826
• 摩尔折射率: 95.5373 cm^3
• 极化性: 36.172916 Å^3
• 极化表面积: 99.62 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: 1
• Log P: 1.82
• LOG S: -3.45
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 7