[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-({1-[2-(naphthalen-2-yloxy)ethyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)oxan-2-yl]methyl acetate

• ChemBase编号: 219185
• 分子式: C33H35N3O9S
• 平均质量: 649.7107
• 单一同位素质量: 649.20940072
• SMILES: c1(nc2c(n1CCOc1cc3c(cc1)cccc3)cccc2)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: CC(=O)OC[C@H]1O[C@@H](Sc2nc3c(n2CCOc2ccc4c(c2)cccc4)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C33H35N3O9S/c1-19(37)34-29-31(44-22(4)40)30(43-21(3)39)28(18-42-20(2)38)45-32(29)46-33-35-26-11-7-8-12-27(26)36(33)15-16-41-25-14-13-23-9-5-6-10-24(23)17-25/h5-14,17,28-32H,15-16,18H2,1-4H3,(H,34,37)/t28-,29-,30-,31-,32+/m1/s1
• InChIKey: JKZYWFGIGUMGJV-ROQXEPJXSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-({1-[2-(naphthalen-2-yloxy)ethyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-({1-[2-(naphthalen-2-yloxy)ethyl]-1,3-benzodiazol-2-yl}sulfanyl)oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164275095
• PubChem CID: 16409101

理论计算性质

• Acid pKa: 12.512949
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6538422
• LogD (pH = 7.4): 3.6624002
• Log P: 3.6625135
• 摩尔折射率: 165.5587 cm^3
• 极化性: 68.35689 Å^3
• 极化表面积: 144.28 Å^2
• 可自由旋转的化学键: 14
• 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