2-(2,3-dihydro-1-benzofuran-7-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase编号: 480186
• 分子式: C16H13N3O2
• 平均质量: 279.29332
• 单一同位素质量: 279.10077667
• SMILES: n1c(onc1C)c1cc(c2c3OCCc3ccc2)ncc1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)c1cccc2c1OCC2
• InChI: InChI=1S/C16H13N3O2/c1-10-18-16(21-19-10)12-5-7-17-14(9-12)13-4-2-3-11-6-8-20-15(11)13/h2-5,7,9H,6,8H2,1H3
• InChIKey: HDFWMHSXIBNVSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-7-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-(2,3-dihydro-1-benzofuran-7-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 2-(2,3-dihydro-1-benzofuran-7-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0030696
• LogD (pH = 7.4): 3.0030825
• Log P: 3.0030828
• 摩尔折射率: 88.7802 cm^3
• 极化性: 31.09278 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.18
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2