methyl 2-{3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-7-yl}acetate

• ChemBase编号: 216752
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)OC)C)cc1c(c2C)OCN(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)OCN(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H27NO6/c1-15-20-11-18-13-26(10-9-17-5-7-19(29-3)8-6-17)14-31-23(18)16(2)24(20)32-25(28)21(15)12-22(27)30-4/h5-8,11H,9-10,12-14H2,1-4H3
• InChIKey: FCQLMCXEQOUMAV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272662
• PubChem CID: 4913899

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4748375
• LogD (pH = 7.4): 3.8325686
• Log P: 3.8397117
• 摩尔折射率: 119.9416 cm^3
• 极化性: 46.473904 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds