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

• ChemBase编号: 216219
• 分子式: C26H29NO7
• 平均质量: 467.51096
• 单一同位素质量: 467.19440227
• SMILES: c12c(c(c(c(=O)o1)CC(=O)OC)C)cc1c(c2C)OCN(C1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)OCN(C1)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H29NO7/c1-15-19-11-18-13-27(9-8-17-6-7-21(30-3)22(10-17)31-4)14-33-24(18)16(2)25(19)34-26(29)20(15)12-23(28)32-5/h6-7,10-11H,8-9,12-14H2,1-5H3
• InChIKey: RXKDOEVDJMQOJJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272129
• PubChem CID: 4913902

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.44494
• LogD (pH = 7.4): 3.6780868
• Log P: 3.6820405
• 摩尔折射率: 126.4048 cm^3
• 极化性: 49.006824 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