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

• ChemBase编号: 833945
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1nc2c(n1C)ccc([C@H]1O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1)c2
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1ccc2c(c1)nnn2C)C1CCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-13(25)21-16-11-19(14-6-4-3-5-7-14)26-20(12-16)15-8-9-18-17(10-15)22-23-24(18)2/h8-10,14,16,19-20H,3-7,11-12H2,1-2H3,(H,21,25)/t16-,19-,20+/m1/s1
• InChIKey: GPXAJGIHYXUVBH-AHRSYUTCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-(1-methyl-1H-1,2,3-benzotriazol-5-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-(1-methyl-1,2,3-benzotriazol-5-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-cyclohexyl-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: 15.716925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.564573
• LogD (pH = 7.4): 2.5645766
• Log P: 2.5645769
• 摩尔折射率: 110.7522 cm^3
• 极化性: 39.906128 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.15
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3