2-chloro-4-[1-(6-hydroxy-6-methylheptan-2-yl)-1H-imidazol-2-yl]phenol

• ChemBase编号: 767055
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: c1(n(ccn1)C(CCCC(O)(C)C)C)c1cc(c(cc1)O)Cl
• Canonical SMILES: Oc1ccc(cc1Cl)c1nccn1C(CCCC(O)(C)C)C
• InChI: InChI=1S/C17H23ClN2O2/c1-12(5-4-8-17(2,3)22)20-10-9-19-16(20)13-6-7-15(21)14(18)11-13/h6-7,9-12,21-22H,4-5,8H2,1-3H3
• InChIKey: VGHDUETXYUWLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[1-(6-hydroxy-6-methylheptan-2-yl)-1H-imidazol-2-yl]phenol
• IUPAC传统名: 2-chloro-4-[1-(6-hydroxy-6-methylheptan-2-yl)imidazol-2-yl]phenol
• 别名: 2-chloro-4-[1-(5-hydroxy-1,5-dimethylhexyl)-1H-imidazol-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.675383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2409408
• LogD (pH = 7.4): 3.6107159
• Log P: 3.6848788
• 摩尔折射率: 99.6759 cm^3
• 极化性: 35.16326 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.59
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 6