methyl 2-{9-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-3-yl}acetate

• ChemBase编号: 216548
• 分子式: C25H27NO7
• 平均质量: 453.48438
• 单一同位素质量: 453.17875221
• SMILES: c12c3c(OCN(C3)CCc3cc(c(cc3)OC)OC)ccc2c(c(c(=O)o1)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc1c2CN(CCc2ccc(c(c2)OC)OC)CO1
• InChI: InChI=1S/C25H27NO7/c1-15-17-6-8-20-19(24(17)33-25(28)18(15)12-23(27)31-4)13-26(14-32-20)10-9-16-5-7-21(29-2)22(11-16)30-3/h5-8,11H,9-10,12-14H2,1-4H3
• InChIKey: IJAKYHHVHJCQDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{9-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-3-yl}acetate
• IUPAC传统名: methyl 2-{9-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-3-yl}acetate

登记号

• PubChem SID: 164272458
• PubChem CID: 4913791

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0074635
• LogD (pH = 7.4): 3.1661692
• Log P: 3.168619
• 摩尔折射率: 121.3636 cm^3
• 极化性: 47.243896 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 8
• 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