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

• ChemBase编号: 184817
• 分子式: C29H25NO8
• 平均质量: 515.5107
• 单一同位素质量: 515.15801677
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C(NC(=O)OCc1ccccc1)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C)C)OCc1ccccc1
• InChI: InChI=1S/C29H25NO8/c1-17(30-29(33)36-16-19-6-4-3-5-7-19)28(32)38-21-9-10-22-24(15-21)37-18(2)26(27(22)31)20-8-11-23-25(14-20)35-13-12-34-23/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,30,33)
• InChIKey: XJOMQUYQLCFICZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240727
• PubChem CID: 4359889

理论计算性质

• Acid pKa: 12.756516
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.46728
• LogD (pH = 7.4): 4.467278
• Log P: 4.46728
• 摩尔折射率: 137.1827 cm^3
• 极化性: 52.895084 Å^3
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 8
• 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