4-[4-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 634105
• 分子式: C21H26ClN3O
• 平均质量: 371.90364
• 单一同位素质量: 371.17644015
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)Cl)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H26ClN3O/c1-21(2,26)11-10-15-4-6-16(7-5-15)13-25(3)14-20-23-18-9-8-17(22)12-19(18)24-20/h4-9,12,26H,10-11,13-14H2,1-3H3,(H,23,24)
• InChIKey: FNNQXCYLDBBIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[4-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-(4-{[[(5-chloro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 11.379163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.45613
• LogD (pH = 7.4): 4.005504
• Log P: 4.265617
• 摩尔折射率: 107.4845 cm^3
• 极化性: 42.922413 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.37
• LOG S: -4.64
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7