3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-N,N-dimethylpropanamide

• ChemBase编号: 690161
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: C(=O)(CC(c1cc(O)ccc1)c1ccc(cc1)O)N(C)C
• Canonical SMILES: Oc1ccc(cc1)C(c1cccc(c1)O)CC(=O)N(C)C
• InChI: InChI=1S/C17H19NO3/c1-18(2)17(21)11-16(12-6-8-14(19)9-7-12)13-4-3-5-15(20)10-13/h3-10,16,19-20H,11H2,1-2H3
• InChIKey: BDJUVJSLNRJUHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-N,N-dimethylpropanamide
• IUPAC传统名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-N,N-dimethylpropanamide
• 别名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-N,N-dimethylpropanamide

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): 2.5095716
• LogD (pH = 7.4): 2.5022936
• Log P: 2.5096648
• 摩尔折射率: 82.1876 cm^3
• 极化性: 31.540426 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: 1.4
• LOG S: -3.38
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4