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

• ChemBase编号: 615454
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)Cc2ccccc2)c(nc[nH]1)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1[nH]cnc1C
• InChI: InChI=1S/C18H23N3O2/c1-12-18(20-11-19-12)17-10-15(21-13(2)22)9-16(23-17)8-14-6-4-3-5-7-14/h3-7,11,15-17H,8-10H2,1-2H3,(H,19,20)(H,21,22)/t15-,16+,17+/m1/s1
• InChIKey: LQUFSJSRWXXDAT-IKGGRYGDSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.25
• LOG S: -3.01
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.25811166
• LogD (pH = 7.4): 0.9125023
• Log P: 0.9446167
• 摩尔折射率: 88.5825 cm^3
• 极化性: 34.324528 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
• Acid pKa: 13.705953
• 质子受体: 3
• 质子供体: 2