6-methoxy-3-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 378740
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H21N3O5/c1-11-13-6-5-12(24-2)10-15(13)26-17(11)18(23)20-8-7-16-21-19(27-22-16)14-4-3-9-25-14/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,20,23)
• InChIKey: PMUWQEOIRUQVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.109948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1767347
• LogD (pH = 7.4): 2.1767347
• Log P: 2.1767347
• 摩尔折射率: 97.8753 cm^3
• 极化性: 37.58989 Å^3
• 极化表面积: 99.62 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: 1.56
• LOG S: -3.24
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 6