5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 439566
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: n1c(c2cc3c(cc2C)OCCO3)onc1C1COCC1
• Canonical SMILES: Cc1cc2OCCOc2cc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H16N2O4/c1-9-6-12-13(20-5-4-19-12)7-11(9)15-16-14(17-21-15)10-2-3-18-8-10/h6-7,10H,2-5,8H2,1H3
• InChIKey: JSOCUJUBXQHYHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3210444
• LogD (pH = 7.4): 2.3210447
• Log P: 2.3210447
• 摩尔折射率: 86.3944 cm^3
• 极化性: 29.07868 Å^3
• 极化表面积: 66.61 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: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.32
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 2