N-[(2R,4R,6S)-2-cyclohexyl-6-(2-ethyl-4-methyl-1H-imidazol-5-yl)oxan-4-yl]acetamide

• ChemBase编号: 478402
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(c(nc([nH]1)CC)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1
• Canonical SMILES: CCc1nc(c([nH]1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C1CCCCC1)C
• InChI: InChI=1S/C19H31N3O2/c1-4-18-20-12(2)19(22-18)17-11-15(21-13(3)23)10-16(24-17)14-8-6-5-7-9-14/h14-17H,4-11H2,1-3H3,(H,20,22)(H,21,23)/t15-,16-,17+/m1/s1
• InChIKey: QOMMBBKOHSMQKQ-ZACQAIPSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-(2-ethyl-4-methyl-1H-imidazol-5-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-(2-ethyl-5-methyl-3H-imidazol-4-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-cyclohexyl-6-(2-ethyl-4-methyl-1H-imidazol-5-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.115293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.77770805
• LogD (pH = 7.4): 1.7850924
• Log P: 1.8693662
• 摩尔折射率: 94.0275 cm^3
• 极化性: 36.89456 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.92
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4