[(2-butyl-1H-imidazol-4-yl)methyl](methyl){[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 524869
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(noc1CN(Cc1nc([nH]c1)CCCC)C)c1cc(ccc1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H25N5O/c1-4-5-9-17-20-11-16(21-17)12-24(3)13-18-22-19(23-25-18)15-8-6-7-14(2)10-15/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,20,21)
• InChIKey: UGIHOLADTNWZKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl](methyl){[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl](methyl){[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(2-butyl-1H-imidazol-4-yl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 13.286609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9963768
• LogD (pH = 7.4): 4.095032
• Log P: 4.1736264
• 摩尔折射率: 110.3109 cm^3
• 极化性: 38.223553 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.55
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8