4-[(5,5,8,8-tetramethyl-5,8-dihydronaphthalen-2-yl)carbamoyl]benzoic acid

• ChemBase编号: 3512
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: C1(C=CC(c2ccc(cc12)NC(=O)c1ccc(cc1)C(=O)O)(C)C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)O)Nc1ccc2c(c1)C(C)(C)C=CC2(C)C
• InChI: InChI=1S/C22H23NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-13H,1-4H3,(H,23,24)(H,25,26)
• InChIKey: WBOCVKMMQAUCOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5,5,8,8-tetramethyl-5,8-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
• IUPAC传统名: 4-[(5,5,8,8-tetramethylnaphthalen-2-yl)carbamoyl]benzoic acid
• 别名: N-(5,5,8,8-Tetramethyl-5,8-Dihydro-Naphthalen-2-Yl)-Terephthalamic Acid

登记号

• PubChem SID: 160966951; 46507281
• PubChem CID: 4470978

理论计算性质

JChem

• Acid pKa: 3.6937819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1823642
• LogD (pH = 7.4): 1.6792003
• Log P: 4.9871783
• 摩尔折射率: 105.4939 cm^3
• 极化性: 39.01395 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.79
• LOG S: -5.77
• 溶解度: 5.99e-04 g/l

详细说明

DrugBank - DB03873

Drug information: experimental