3-(oxolan-3-yl)-5-[(4,6,7-trimethyl-1-benzofuran-3-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 848407
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: n1c(noc1Cc1c2c(oc1)c(c(cc2C)C)C)C1COCC1
• Canonical SMILES: Cc1cc(C)c2c(c1C)occ2Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C18H20N2O3/c1-10-6-11(2)16-14(9-22-17(16)12(10)3)7-15-19-18(20-23-15)13-4-5-21-8-13/h6,9,13H,4-5,7-8H2,1-3H3
• InChIKey: OTVLDITXKWKBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[(4,6,7-trimethyl-1-benzofuran-3-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[(4,6,7-trimethyl-1-benzofuran-3-yl)methyl]-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-[(4,6,7-trimethyl-1-benzofuran-3-yl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.124396
• LogD (pH = 7.4): 4.1243963
• Log P: 4.1243963
• 摩尔折射率: 88.4215 cm^3
• 极化性: 33.706062 Å^3
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.17
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 3