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

• ChemBase编号: 487497
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(nc([nH]1)CC)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: CCc1nc(c([nH]1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CCc1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-4-20-22-14(2)21(24-20)19-13-17(23-15(3)25)12-18(26-19)11-10-16-8-6-5-7-9-16/h5-9,17-19H,4,10-13H2,1-3H3,(H,22,24)(H,23,25)/t17-,18+,19+/m1/s1
• InChIKey: WHHSEXZTRKWCPD-QYZOEREBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.115143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1211265
• LogD (pH = 7.4): 2.1285117
• Log P: 2.212786
• 摩尔折射率: 102.2511 cm^3
• 极化性: 39.77201 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.01
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6