[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 597789
• 分子式: C13H19ClN4O
• 平均质量: 282.76916
• 单一同位素质量: 282.12473893
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(Cc1nocc1)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN(Cc1nocc1)C
• InChI: InChI=1S/C13H19ClN4O/c1-3-4-5-12-15-11(13(14)16-12)9-18(2)8-10-6-7-19-17-10/h6-7H,3-5,8-9H2,1-2H3,(H,15,16)
• InChIKey: LLISERWAJGSFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-(2-butyl-5-chloro-1H-imidazol-4-yl)-N-(isoxazol-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 10.3181305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.796936
• LogD (pH = 7.4): 2.0744302
• Log P: 2.0799282
• 摩尔折射率: 75.6412 cm^3
• 极化性: 28.983267 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.03
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7