methyl (2R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl]-3-phenylpropanoate

• ChemBase编号: 182947
• 分子式: C30H27NO7
• 平均质量: 513.53788
• 单一同位素质量: 513.17875221
• SMILES: c1(c(=O)c2c(c3CN([C@@H](C(=O)OC)Cc4ccccc4)COc3cc2)oc1C)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)[C@H](N1COc2c(C1)c1oc(C)c(c(=O)c1cc2)c1ccc2c(c1)OCCO2)Cc1ccccc1
• InChI: InChI=1S/C30H27NO7/c1-18-27(20-8-10-25-26(15-20)36-13-12-35-25)28(32)21-9-11-24-22(29(21)38-18)16-31(17-37-24)23(30(33)34-2)14-19-6-4-3-5-7-19/h3-11,15,23H,12-14,16-17H2,1-2H3/t23-/m1/s1
• InChIKey: NQWKKGXYNZXIDR-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl]-3-phenylpropanoate
• IUPAC传统名: methyl (2R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-9-yl]-3-phenylpropanoate

登记号

• PubChem SID: 164238857
• PubChem CID: 1760791

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.623758
• LogD (pH = 7.4): 4.6240396
• Log P: 4.624043
• 摩尔折射率: 140.3297 cm^3
• 极化性: 54.302002 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds