4-{3-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]propyl}-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 565380
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c2n(ccn2)CCCc2c(onc2C)C)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1CCCc1c(C)noc1C
• InChI: InChI=1S/C18H25N5O/c1-4-5-8-17-20-12-16(21-17)18-19-9-11-23(18)10-6-7-15-13(2)22-24-14(15)3/h9,11-12H,4-8,10H2,1-3H3,(H,20,21)
• InChIKey: LQQMJPJZHBDLEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]propyl}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{3-[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]propyl}-3,5-dimethyl-1,2-oxazole
• 别名: 2'-butyl-1-[3-(3,5-dimethylisoxazol-4-yl)propyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.692597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8868446
• LogD (pH = 7.4): 3.2296839
• Log P: 3.2365203
• 摩尔折射率: 105.0153 cm^3
• 极化性: 35.988384 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.02
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 8