3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 215274
• 分子式: C33H30N2O8
• 平均质量: 582.5999
• 单一同位素质量: 582.20021593
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c3c1cccc3)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H30N2O8/c1-33(2,3)43-32(38)35-26(14-20-17-34-25-7-5-4-6-22(20)25)31(37)42-21-9-10-23-28(16-21)41-18-24(30(23)36)19-8-11-27-29(15-19)40-13-12-39-27/h4-11,15-18,26,34H,12-14H2,1-3H3,(H,35,38)/t26-/m0/s1
• InChIKey: CHZBKVYCADWDBT-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-4H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164271184
• PubChem CID: 2069192

理论计算性质

• Acid pKa: 12.942168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.349782
• LogD (pH = 7.4): 5.349781
• Log P: 5.349782
• 摩尔折射率: 156.2621 cm^3
• 极化性: 61.752113 Å^3
• 极化表面积: 125.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds