3-(5-chloro-2,4-dimethoxyphenyl)-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 205026
• 分子式: C22H22ClNO5
• 平均质量: 415.86678
• 单一同位素质量: 415.11865049
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(c1cc(c(cc1OC)OC)Cl)C2
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)cc1c(c2C)oc(=O)cc1CC)Cl
• InChI: InChI=1S/C22H22ClNO5/c1-5-13-7-20(25)29-22-12(2)21-14(6-15(13)22)10-24(11-28-21)17-8-16(23)18(26-3)9-19(17)27-4/h6-9H,5,10-11H2,1-4H3
• InChIKey: QRWDEIWEAOXTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2,4-dimethoxyphenyl)-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-(5-chloro-2,4-dimethoxyphenyl)-6-ethyl-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164260936
• PubChem CID: 1771682

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.942868
• LogD (pH = 7.4): 4.942868
• Log P: 4.942868
• 摩尔折射率: 111.5489 cm^3
• 极化性: 42.456093 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4
• 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