3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-N-methyl-N-(propan-2-yl)propanamide

• ChemBase编号: 649247
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C(=O)(CC(c1cc(O)ccc1)c1ccc(cc1)O)N(C(C)C)C
• Canonical SMILES: Oc1cccc(c1)C(c1ccc(cc1)O)CC(=O)N(C(C)C)C
• InChI: InChI=1S/C19H23NO3/c1-13(2)20(3)19(23)12-18(14-7-9-16(21)10-8-14)15-5-4-6-17(22)11-15/h4-11,13,18,21-22H,12H2,1-3H3
• InChIKey: NQWDVKIDKVDONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-N-methyl-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-N-isopropyl-N-methylpropanamide
• 别名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-N-isopropyl-N-methylpropanamide

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): 3.2829545
• LogD (pH = 7.4): 3.2756767
• Log P: 3.2830477
• 摩尔折射率: 91.355 cm^3
• 极化性: 35.22548 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.96
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4