9-(5-chloro-2,4-dimethoxyphenyl)-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 207367
• 分子式: C21H20ClNO5
• 平均质量: 401.8402
• 单一同位素质量: 401.10300043
• SMILES: c12c3CN(c4cc(c(cc4OC)OC)Cl)COc3ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C)Cl
• InChI: InChI=1S/C21H20ClNO5/c1-11-12(2)21(24)28-20-13(11)5-6-17-14(20)9-23(10-27-17)16-7-15(22)18(25-3)8-19(16)26-4/h5-8H,9-10H2,1-4H3
• InChIKey: AOSJNGOCVPJULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-chloro-2,4-dimethoxyphenyl)-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-(5-chloro-2,4-dimethoxyphenyl)-3,4-dimethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164263277
• PubChem CID: 1779527

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.380429
• LogD (pH = 7.4): 4.380429
• Log P: 4.380429
• 摩尔折射率: 106.2638 cm^3
• 极化性: 40.694527 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