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

• ChemBase编号: 207232
• 分子式: C21H20ClNO3
• 平均质量: 369.8414
• 单一同位素质量: 369.11317119
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)Cc1cc(Cl)ccc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H20ClNO3/c1-3-15-9-19(24)26-21-13(2)20-16(8-18(15)21)11-23(12-25-20)10-14-5-4-6-17(22)7-14/h4-9H,3,10-12H2,1-2H3
• InChIKey: SFTRPADNXMEOSC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263142
• PubChem CID: 1778442

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.07081
• LogD (pH = 7.4): 5.091296
• Log P: 5.0915637
• 摩尔折射率: 102.7366 cm^3
• 极化性: 39.592644 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 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