[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[5-(2-chlorophenoxymethyl)-4-pentyl-4H-1,2,4-triazol-3-yl]sulfanyl}-5-acetamidooxan-2-yl]methyl acetate

• ChemBase编号: 220018
• 分子式: C28H37ClN4O9S
• 平均质量: 641.13278
• 单一同位素质量: 640.19697746
• SMILES: c1(n(c(nn1)COc1c(Cl)cccc1)CCCCC)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CCCCCn1c(nnc1COc1ccccc1Cl)S[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H37ClN4O9S/c1-6-7-10-13-33-23(15-39-21-12-9-8-11-20(21)29)31-32-28(33)43-27-24(30-16(2)34)26(41-19(5)37)25(40-18(4)36)22(42-27)14-38-17(3)35/h8-9,11-12,22,24-27H,6-7,10,13-15H2,1-5H3,(H,30,34)/t22-,24-,25-,26-,27+/m1/s1
• InChIKey: BFVBUCJGJBPILD-GDFOLFDLSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[5-(2-chlorophenoxymethyl)-4-pentyl-4H-1,2,4-triazol-3-yl]sulfanyl}-5-acetamidooxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[5-(2-chlorophenoxymethyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl}-5-acetamidooxan-2-yl]methyl acetate

登记号

• PubChem SID: 164275928
• PubChem CID: 17571879

理论计算性质

• Acid pKa: 12.31923
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.6762762
• LogD (pH = 7.4): 2.6762834
• Log P: 2.6762881
• 摩尔折射率: 156.499 cm^3
• 极化性: 61.947475 Å^3
• 极化表面积: 157.17 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds