3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 704223
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: C(=O)(CC(c1c(O)cccc1)c1cc(O)ccc1)N1CCOCC1
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1O)CC(=O)N1CCOCC1
• InChI: InChI=1S/C19H21NO4/c21-15-5-3-4-14(12-15)17(16-6-1-2-7-18(16)22)13-19(23)20-8-10-24-11-9-20/h1-7,12,17,21-22H,8-11,13H2
• InChIKey: QJAWTEHBRHEWQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.058349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.291045
• LogD (pH = 7.4): 2.2817369
• Log P: 2.2911642
• 摩尔折射率: 91.2621 cm^3
• 极化性: 35.191784 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: 1.19
• LOG S: -3.27
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4