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

• ChemBase编号: 520187
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1nc2c(n1C)ccc([C@H]1O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1)c2
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C22H26N4O2/c1-15(27)23-18-13-19(10-8-16-6-4-3-5-7-16)28-22(14-18)17-9-11-21-20(12-17)24-25-26(21)2/h3-7,9,11-12,18-19,22H,8,10,13-14H2,1-2H3,(H,23,27)/t18-,19+,22+/m1/s1
• InChIKey: OSRFZLXKHCEBJX-DXIQSLLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.719673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9079928
• LogD (pH = 7.4): 2.9079964
• Log P: 2.9079964
• 摩尔折射率: 118.9758 cm^3
• 极化性: 42.793144 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.24
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5