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

• ChemBase编号: 206754
• 分子式: C22H22ClNO4
• 平均质量: 399.86738
• 单一同位素质量: 399.12373587
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C22H22ClNO4/c1-4-5-14-9-20(25)28-22-13(2)21-15(8-17(14)22)11-24(12-27-21)16-6-7-19(26-3)18(23)10-16/h6-10H,4-5,11-12H2,1-3H3
• InChIKey: LYYAAZVVKMJUHS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262664
• PubChem CID: 1777097

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.545108
• LogD (pH = 7.4): 5.545108
• Log P: 5.545108
• 摩尔折射率: 109.6867 cm^3
• 极化性: 41.76092 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds