2-methyl-6-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]heptan-2-ol

• ChemBase编号: 632078
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c2n(ccn2)C(CCCC(O)(C)C)C)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1c1nccn1C(CCCC(O)(C)C)C
• InChI: InChI=1S/C19H26N4O/c1-14(8-7-11-19(2,3)24)23-13-12-20-17(23)18-21-15-9-5-6-10-16(15)22(18)4/h5-6,9-10,12-14,24H,7-8,11H2,1-4H3
• InChIKey: UIRNYOLUEOPTLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]heptan-2-ol
• IUPAC传统名: 2-methyl-6-[2-(1-methyl-1,3-benzodiazol-2-yl)imidazol-1-yl]heptan-2-ol
• 别名: 2-methyl-6-[2-(1-methyl-1H-benzimidazol-2-yl)-1H-imidazol-1-yl]heptan-2-ol

理论计算性质

JChem

• Acid pKa: 18.530733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3707092
• LogD (pH = 7.4): 3.4353158
• Log P: 3.436217
• 摩尔折射率: 116.6628 cm^3
• 极化性: 38.104492 Å^3
• 极化表面积: 55.87 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: 1
• Log P: 3.51
• LOG S: -4.58
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 6