methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 181168
• 分子式: C31H26N2O9
• 平均质量: 570.54614
• 单一同位素质量: 570.16383042
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)OCC(=O)N[C@@H](C(=O)OC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)COc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H26N2O9/c1-38-31(37)23(10-18-14-32-22-5-3-2-4-20(18)22)33-28(35)16-41-19-12-24(34)29-27(13-19)42-15-21(30(29)36)17-6-7-25-26(11-17)40-9-8-39-25/h2-7,11-15,23,32,34H,8-10,16H2,1H3,(H,33,35)/t23-/m1/s1
• InChIKey: VUOFIHCZMOIBFY-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164237078
• PubChem CID: 5572612

理论计算性质

• Acid pKa: 8.515763
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 3.881496
• LogD (pH = 7.4): 3.850128
• Log P: 3.881911
• 摩尔折射率: 148.9983 cm^3
• 极化性: 58.70657 Å^3
• 极化表面积: 145.41 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