N-[(2R,3R,4R,5S,6R)-2-(3,4-diphenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 224359
• 分子式: C22H24N4O5S
• 平均质量: 456.51476
• 单一同位素质量: 456.14674089
• SMILES: n1(c(=S)n(c(n1)c1ccccc1)c1ccccc1)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)NC(=O)C)n1nc(n(c1=S)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O5S/c1-13(28)23-17-19(30)18(29)16(12-27)31-21(17)26-22(32)25(15-10-6-3-7-11-15)20(24-26)14-8-4-2-5-9-14/h2-11,16-19,21,27,29-30H,12H2,1H3,(H,23,28)/t16-,17-,18-,19-,21-/m1/s1
• InChIKey: OPAVXZAAPPZDMP-DRJBRKBZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6R)-2-(3,4-diphenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R,4R,5S,6R)-2-(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

登记号

• PubChem SID: 164280269
• PubChem CID: 22696072

理论计算性质

• Acid pKa: 12.465703
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.5874985
• LogD (pH = 7.4): 1.5874953
• Log P: 1.5874988
• 摩尔折射率: 120.1614 cm^3
• 极化性: 47.09091 Å^3
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds