3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 326260
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: C(=O)(N1OCCC1)CC(c1cc(O)ccc1)c1ccc(cc1)O
• Canonical SMILES: Oc1cccc(c1)C(c1ccc(cc1)O)CC(=O)N1CCCO1
• InChI: InChI=1S/C18H19NO4/c20-15-7-5-13(6-8-15)17(14-3-1-4-16(21)11-14)12-18(22)19-9-2-10-23-19/h1,3-8,11,17,20-21H,2,9-10,12H2
• InChIKey: KBCRKXAVOAFHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 3-[1-(4-hydroxyphenyl)-3-(2-isoxazolidinyl)-3-oxopropyl]phenol

理论计算性质

JChem

• Acid pKa: 9.165837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5491092
• LogD (pH = 7.4): 2.5418313
• Log P: 2.5492024
• 摩尔折射率: 86.4342 cm^3
• 极化性: 33.3525 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -4.07
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4