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

• ChemBase编号: 473000
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H19N3O4/c1-10-5-6-12-11(2)16(24-14(12)8-10)17(22)19-9-15-20-18(25-21-15)13-4-3-7-23-13/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,19,22)
• InChIKey: BVPIASUSOSKJNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.656718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6818454
• LogD (pH = 7.4): 2.6818454
• Log P: 2.6818454
• 摩尔折射率: 91.7539 cm^3
• 极化性: 34.97372 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.4
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4