3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase编号: 656985
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: C(=O)(CC(c1cc(O)ccc1)c1ccc(cc1)O)N1CCSCC1
• Canonical SMILES: Oc1cccc(c1)C(c1ccc(cc1)O)CC(=O)N1CCSCC1
• InChI: InChI=1S/C19H21NO3S/c21-16-6-4-14(5-7-16)18(15-2-1-3-17(22)12-15)13-19(23)20-8-10-24-11-9-20/h1-7,12,18,21-22H,8-11,13H2
• InChIKey: UFLWMVYSWNWMPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 3-[1-(4-hydroxyphenyl)-3-oxo-3-(4-thiomorpholinyl)propyl]phenol

理论计算性质

JChem

• Acid pKa: 9.165839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8707302
• LogD (pH = 7.4): 2.8634524
• Log P: 2.8708234
• 摩尔折射率: 97.5477 cm^3
• 极化性: 37.55754 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -4.35
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4