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

• ChemBase编号: 183145
• 分子式: C35H29NO8
• 平均质量: 591.60666
• 单一同位素质量: 591.18931689
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C(NC(=O)OCc1ccccc1)Cc1ccccc1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H29NO8/c1-22-32(25-12-15-29-31(19-25)41-17-16-40-29)33(37)27-14-13-26(20-30(27)43-22)44-34(38)28(18-23-8-4-2-5-9-23)36-35(39)42-21-24-10-6-3-7-11-24/h2-15,19-20,28H,16-18,21H2,1H3,(H,36,39)
• InChIKey: ABYCMKKPIMVSNT-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}-3-phenylpropanoate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

登记号

• PubChem SID: 164239055
• PubChem CID: 3797263

理论计算性质

• Acid pKa: 12.869659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.123606
• LogD (pH = 7.4): 6.123605
• Log P: 6.123606
• 摩尔折射率: 161.8017 cm^3
• 极化性: 62.460934 Å^3
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 10
• 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: Derivatives & analogs of Natural Compounds