N-[(2S,4R,6S)-2-benzyl-6-(1-methyl-1H-1,2,3-benzotriazol-5-yl)oxan-4-yl]acetamide

• ChemBase编号: 787960
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1nc2c(n1C)ccc([C@H]1O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1)c2
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C21H24N4O2/c1-14(26)22-17-12-18(10-15-6-4-3-5-7-15)27-21(13-17)16-8-9-20-19(11-16)23-24-25(20)2/h3-9,11,17-18,21H,10,12-13H2,1-2H3,(H,22,26)/t17-,18+,21+/m1/s1
• InChIKey: NJYCMFZLRYHBMQ-LQWHRVPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.669416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4634242
• LogD (pH = 7.4): 2.4634278
• Log P: 2.4634278
• 摩尔折射率: 114.3748 cm^3
• 极化性: 40.94791 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.81
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4