propyl 4-[6-(4-methoxyphenyl)-10-methyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl]benzoate

• ChemBase编号: 206459
• 分子式: C29H27NO6
• 平均质量: 485.52778
• 单一同位素质量: 485.18383759
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(C(=O)OCCC)cc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccc(cc1)OC
• InChI: InChI=1S/C29H27NO6/c1-4-13-34-29(32)20-5-9-22(10-6-20)30-16-21-14-25-24(19-7-11-23(33-3)12-8-19)15-26(31)36-28(25)18(2)27(21)35-17-30/h5-12,14-15H,4,13,16-17H2,1-3H3
• InChIKey: RHUZSLLMRMDGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-[6-(4-methoxyphenyl)-10-methyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl]benzoate
• IUPAC传统名: propyl 4-[6-(4-methoxyphenyl)-10-methyl-8-oxo-2H,4H-chromeno[6,7-e][1,3]oxazin-3-yl]benzoate

登记号

• PubChem SID: 164262369
• PubChem CID: 1775624

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.068537
• LogD (pH = 7.4): 6.068537
• Log P: 6.068537
• 摩尔折射率: 146.2485 cm^3
• 极化性: 52.027462 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 7
• 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