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

• ChemBase编号: 204567
• 分子式: C22H22ClNO5
• 平均质量: 415.86678
• 单一同位素质量: 415.11865049
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(c2cc(c(cc2OC)OC)Cl)C1
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C)Cl
• InChI: InChI=1S/C22H22ClNO5/c1-11-12(2)22(25)29-21-13(3)20-14(6-15(11)21)9-24(10-28-20)17-7-16(23)18(26-4)8-19(17)27-5/h6-8H,9-10H2,1-5H3
• InChIKey: HUDFGCRGYSYJKF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260477
• PubChem CID: 1769072

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.89385
• LogD (pH = 7.4): 4.89385
• Log P: 4.89385
• 摩尔折射率: 111.305 cm^3
• 极化性: 42.455975 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3
• 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