1-{2,4,6-trimethyl-3-[1-(oxan-2-ylmethyl)-1H-imidazol-2-yl]phenyl}ethan-1-one

• ChemBase编号: 495051
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c2c(c(c(cc2C)C)C(=O)C)C)n(ccn1)CC1OCCCC1
• Canonical SMILES: Cc1cc(C)c(c(c1c1nccn1CC1CCCCO1)C)C(=O)C
• InChI: InChI=1S/C20H26N2O2/c1-13-11-14(2)19(15(3)18(13)16(4)23)20-21-8-9-22(20)12-17-7-5-6-10-24-17/h8-9,11,17H,5-7,10,12H2,1-4H3
• InChIKey: GPROXHZUVMNUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,4,6-trimethyl-3-[1-(oxan-2-ylmethyl)-1H-imidazol-2-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2,4,6-trimethyl-3-[1-(oxan-2-ylmethyl)imidazol-2-yl]phenyl}ethanone
• 别名: 1-{2,4,6-trimethyl-3-[1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-imidazol-2-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.337963
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4603758
• LogD (pH = 7.4): 4.042136
• Log P: 4.0642915
• 摩尔折射率: 107.3932 cm^3
• 极化性: 37.370945 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.29
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4