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

• ChemBase编号: 224789
• 分子式: C19H23ClN4O5S
• 平均质量: 454.92772
• 单一同位素质量: 454.10776854
• SMILES: n1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)c(=S)n(c(n1)c1c(Cl)cccc1)CC=C
• Canonical SMILES: C=CCn1c(nn(c1=S)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)c1ccccc1Cl
• InChI: InChI=1S/C19H23ClN4O5S/c1-3-8-23-17(11-6-4-5-7-12(11)20)22-24(19(23)30)18-14(21-10(2)26)16(28)15(27)13(9-25)29-18/h3-7,13-16,18,25,27-28H,1,8-9H2,2H3,(H,21,26)/t13-,14-,15-,16-,18-/m1/s1
• InChIKey: DHIBROSIJCSNEO-XSDHEKCYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6R)-2-[3-(2-chlorophenyl)-4-(prop-2-en-1-yl)-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-(2-chlorophenyl)-4-(prop-2-en-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

登记号

• PubChem SID: 164280699
• PubChem CID: 22696100

理论计算性质

• Acid pKa: 12.070815
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.2648345
• LogD (pH = 7.4): 1.2648265
• Log P: 1.2648349
• 摩尔折射率: 114.3513 cm^3
• 极化性: 44.739643 Å^3
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 6
• 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