6-[(1Z)-(hydroxyimino)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid

• ChemBase编号: 2007
• 分子式: C26H27NO3
• 平均质量: 401.49748
• 单一同位素质量: 401.19909373
• SMILES: CC1(C)CCC(C)(C)c2cc(ccc12)/C(=N\O)/c1ccc2cc(ccc2c1)C(=O)O
• Canonical SMILES: O/N=C(/c1ccc2c(c1)ccc(c2)C(=O)O)\c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/b27-23-
• InChIKey: RNZIUDLOJHVHLZ-VYIQYICTSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1Z)-(hydroxyimino)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
• IUPAC传统名: 6-[(1Z)-(hydroxyimino)(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
• 别名: SR11254

登记号

• PubChem SID: 160965462; 46504531
• PubChem CID: 9887303

理论计算性质

JChem

• Acid pKa: 4.0286922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.193908
• LogD (pH = 7.4): 3.5469327
• Log P: 6.38541
• 摩尔折射率: 119.6912 cm^3
• 极化性: 46.862183 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.7
• LOG S: -6.61
• 溶解度: 9.86e-05 g/l

详细说明

DrugBank - DB02258

Drug information: experimental