1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 653229
• 分子式: C15H26ClN3O2
• 平均质量: 315.83884
• 单一同位素质量: 315.17135477
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(O)(CO)CCC1
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1CCCC(CC1)(O)CO)Cl
• InChI: InChI=1S/C15H26ClN3O2/c1-2-3-5-13-17-12(14(16)18-13)10-19-8-4-6-15(21,11-20)7-9-19/h20-21H,2-11H2,1H3,(H,17,18)
• InChIKey: PNBYYEPLURLJRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 10.318134
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.29841846
• LogD (pH = 7.4): 0.8879123
• Log P: 0.97852665
• 摩尔折射率: 84.6596 cm^3
• 极化性: 33.12373 Å^3
• 极化表面积: 72.38 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: 4
• 质子供体: 3
• Log P: 0.98
• LOG S: -1.33
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 6