1-{3-[1-(3-methoxypropyl)-1H-imidazol-2-yl]-2,4,6-trimethylphenyl}ethan-1-one

• ChemBase编号: 675008
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c2c(c(c(cc2C)C)C(=O)C)C)n(ccn1)CCCOC
• Canonical SMILES: COCCCn1ccnc1c1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H24N2O2/c1-12-11-13(2)17(14(3)16(12)15(4)21)18-19-7-9-20(18)8-6-10-22-5/h7,9,11H,6,8,10H2,1-5H3
• InChIKey: MQRHVEKPQMWWPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.338036
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6009169
• LogD (pH = 7.4): 3.191098
• Log P: 3.214118
• 摩尔折射率: 100.4464 cm^3
• 极化性: 34.41604 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.81
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 6