2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol

• ChemBase编号: 201699
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(c(c2cc3c(OCCO3)cc2)cno1)c1c(cc(c(c1)CCC)OC)O
• Canonical SMILES: CCCc1cc(c(cc1OC)O)c1oncc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H21NO5/c1-3-4-14-9-15(17(23)11-19(14)24-2)21-16(12-22-27-21)13-5-6-18-20(10-13)26-8-7-25-18/h5-6,9-12,23H,3-4,7-8H2,1-2H3
• InChIKey: NXTKEWHAZPGXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol

登记号

• PubChem SID: 164257609
• PubChem CID: 16399907

理论计算性质

• Acid pKa: 8.545727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.006309
• LogD (pH = 7.4): 3.976928
• Log P: 4.0066977
• 摩尔折射率: 101.2946 cm^3
• 极化性: 41.098278 Å^3
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds