N-{4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl}-1-hydroxynaphthalene-2-carboxamide

• ChemBase编号: 137500
• 分子式: C31H41NO3
• 平均质量: 475.66214
• 单一同位素质量: 475.30864418
• SMILES: CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OCCCCNC(=O)c1ccc2ccccc2c1O
• Canonical SMILES: CCC(c1cc(ccc1OCCCCNC(=O)c1ccc2c(c1O)cccc2)C(CC)(C)C)(C)C
• InChI: InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)
• InChIKey: DHEJKONKJWLHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl}-1-hydroxynaphthalene-2-carboxamide
• IUPAC传统名: N-{4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl}-1-hydroxynaphthalene-2-carboxamide
• 别名: N-[4-(2,4-二叔戊基苯氧基)丁基]-1-羟基-2-萘甲酰胺; N-[4-(2,4-Di-tert-pentylphenoxy)butyl]-1-hydroxy-2-naphthalenecarboxamide

登记号

• CAS号: 32180-75-9
• MDL号: MFCD00128819
• PubChem SID: 162231762
• PubChem CID: 122566

理论计算性质

• Acid pKa: 7.80549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 8.581967
• LogD (pH = 7.4): 8.441411
• Log P: 8.584096
• 摩尔折射率: 145.0602 cm^3
• 极化性: 57.233097 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 99%
• Empirical Formula (Hill Notation): C31H41NO3