3-{3-[1-(dimethylamino)ethyl]phenyl}-5-hydroxybenzoic acid

• ChemBase编号: 563256
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: c1(C(=O)O)cc(c2cc(C(N(C)C)C)ccc2)cc(c1)O
• Canonical SMILES: Oc1cc(cc(c1)C(=O)O)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C17H19NO3/c1-11(18(2)3)12-5-4-6-13(7-12)14-8-15(17(20)21)10-16(19)9-14/h4-11,19H,1-3H3,(H,20,21)
• InChIKey: FNCXYDMNCVIGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(dimethylamino)ethyl]phenyl}-5-hydroxybenzoic acid
• IUPAC传统名: 3-{3-[1-(dimethylamino)ethyl]phenyl}-5-hydroxybenzoic acid
• 别名: 3'-[1-(dimethylamino)ethyl]-5-hydroxybiphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7635114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5956947
• LogD (pH = 7.4): 0.59382886
• Log P: 0.599926
• 摩尔折射率: 83.3928 cm^3
• 极化性: 33.107254 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: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.72
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4