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

• ChemBase编号: 206549
• 分子式: C21H20ClNO4
• 平均质量: 385.8408
• 单一同位素质量: 385.10808581
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C21H20ClNO4/c1-11-12(2)21(24)27-20-13(3)19-14(7-16(11)20)9-23(10-26-19)15-5-6-18(25-4)17(22)8-15/h5-8H,9-10H2,1-4H3
• InChIKey: CNQCKLXBVWSGKS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262459
• PubChem CID: 1775921

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0515213
• LogD (pH = 7.4): 5.0515213
• Log P: 5.0515213
• 摩尔折射率: 104.8418 cm^3
• 极化性: 39.92371 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 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