3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase编号: 183371
• 分子式: C35H26F3NO8
• 平均质量: 645.5780496
• 单一同位素质量: 645.16105146
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)cc2)c1cc2c(OCCO2)cc1)C(F)(F)F
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C(F)(F)F)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H26F3NO8/c36-35(37,38)32-30(23-11-14-27-29(18-23)44-16-15-43-27)31(40)25-13-12-24(19-28(25)47-32)46-33(41)26(17-21-7-3-1-4-8-21)39-34(42)45-20-22-9-5-2-6-10-22/h1-14,18-19,26H,15-17,20H2,(H,39,42)/t26-/m0/s1
• InChIKey: SNZNSNULJBXKRP-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

登记号

• PubChem SID: 164239281
• PubChem CID: 7567171

理论计算性质

• Acid pKa: 12.382975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.7218943
• LogD (pH = 7.4): 6.7218904
• Log P: 6.7218943
• 摩尔折射率: 162.5032 cm^3
• 极化性: 61.712215 Å^3
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: *-L-isomers
• 分类: Rare Derivatives of Natural Compounds