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

• ChemBase编号: 741410
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H21N3O4/c1-11-5-6-13-12(2)17(25-15(13)10-11)18(23)20-8-7-16-21-19(26-22-16)14-4-3-9-24-14/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,20,23)
• InChIKey: KHPNIRCPZFATGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-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: 15.084679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8726258
• LogD (pH = 7.4): 2.8726258
• Log P: 2.8726258
• 摩尔折射率: 96.4533 cm^3
• 极化性: 36.809566 Å^3
• 极化表面积: 90.39 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: 1
• Log P: 2.17
• LOG S: -3.64
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5