1-(3-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-2,4,6-trimethylphenyl)ethan-1-one

• ChemBase编号: 862366
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n(Cc2nc(on2)CC)ccn1)c1c(c(c(cc1C)C)C(=O)C)C
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H22N4O2/c1-6-16-21-15(22-25-16)10-23-8-7-20-19(23)18-12(3)9-11(2)17(13(18)4)14(5)24/h7-9H,6,10H2,1-5H3
• InChIKey: PVPTWBKWRJQPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-2,4,6-trimethylphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}-2,4,6-trimethylphenyl)ethanone
• 别名: 1-(3-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-2,4,6-trimethylphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.337757
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.340952
• LogD (pH = 7.4): 3.927961
• Log P: 3.948669
• 摩尔折射率: 108.3445 cm^3
• 极化性: 36.501637 Å^3
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.08
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 5