2-(1,2-oxazol-5-yl)-4-(3,4,5-trimethoxyphenyl)phenol

• ChemBase编号: 560725
• 分子式: C18H17NO5
• 平均质量: 327.33128
• 单一同位素质量: 327.11067265
• SMILES: c1(c2oncc2)cc(c2cc(c(c(c2)OC)OC)OC)ccc1O
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1ccc(c(c1)c1ccno1)O
• InChI: InChI=1S/C18H17NO5/c1-21-16-9-12(10-17(22-2)18(16)23-3)11-4-5-14(20)13(8-11)15-6-7-19-24-15/h4-10,20H,1-3H3
• InChIKey: AWQOBNJQAMKAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-oxazol-5-yl)-4-(3,4,5-trimethoxyphenyl)phenol
• IUPAC传统名: 2-(1,2-oxazol-5-yl)-4-(3,4,5-trimethoxyphenyl)phenol
• 别名: 3-isoxazol-5-yl-3',4',5'-trimethoxybiphenyl-4-ol

理论计算性质

JChem

• Acid pKa: 8.661473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7753654
• LogD (pH = 7.4): 2.7526777
• Log P: 2.7756639
• 摩尔折射率: 89.0204 cm^3
• 极化性: 36.371277 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.71
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 5