4-ethyl-5-methoxy-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol

• ChemBase编号: 184060
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c1(c(c(no1)C)c1ccc(cc1)OC)c1c(cc(c(c1)CC)OC)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)noc1c1cc(CC)c(cc1O)OC
• InChI: InChI=1S/C20H21NO4/c1-5-13-10-16(17(22)11-18(13)24-4)20-19(12(2)21-25-20)14-6-8-15(23-3)9-7-14/h6-11,22H,5H2,1-4H3
• InChIKey: FDWOVBYFCVMMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methoxy-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol
• IUPAC传统名: 4-ethyl-5-methoxy-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol

登记号

• PubChem SID: 164239970
• PubChem CID: 16395873

理论计算性质

• Acid pKa: 8.564451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.022313
• LogD (pH = 7.4): 3.9941404
• Log P: 4.0226955
• 摩尔折射率: 96.7909 cm^3
• 极化性: 39.24795 Å^3
• 极化表面积: 64.72 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