2-butyl-4-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-1H-imidazole

• ChemBase编号: 600118
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c(c[nH]c1CCCC)CN1CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H27N3O/c1-4-5-9-18-20-10-16(21-18)11-22-12-17(13-22)23-19-14(2)7-6-8-15(19)3/h6-8,10,17H,4-5,9,11-13H2,1-3H3,(H,20,21)
• InChIKey: ABGGYNJPCCKJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-butyl-4-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-1H-imidazole
• 别名: 2-butyl-4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]methyl}-1H-imidazole

理论计算性质

JChem

• Acid pKa: 13.286603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0434737
• LogD (pH = 7.4): 4.0739717
• Log P: 4.149517
• 摩尔折射率: 93.6387 cm^3
• 极化性: 36.403893 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.03
• LOG S: -3.07
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7