[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine

• ChemBase编号: 849391
• 分子式: C15H23ClN4O
• 平均质量: 310.82232
• 单一同位素质量: 310.15603906
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(Cc1c(onc1C)C)C
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN(Cc1c(C)noc1C)C)Cl
• InChI: InChI=1S/C15H23ClN4O/c1-5-6-7-14-17-13(15(16)18-14)9-20(4)8-12-10(2)19-21-11(12)3/h5-9H2,1-4H3,(H,17,18)
• InChIKey: PXXQQJSLRHLCGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.31815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8359447
• LogD (pH = 7.4): 2.3179328
• Log P: 2.3293877
• 摩尔折射率: 85.9046 cm^3
• 极化性: 32.498943 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: 3.01
• LOG S: -3.02
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7