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

• ChemBase编号: 207113
• 分子式: C22H22ClNO3
• 平均质量: 383.86798
• 单一同位素质量: 383.12882125
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)Cc1c(Cl)cccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccccc1Cl
• InChI: InChI=1S/C22H22ClNO3/c1-3-6-15-10-20(25)27-22-14(2)21-17(9-18(15)22)12-24(13-26-21)11-16-7-4-5-8-19(16)23/h4-5,7-10H,3,6,11-13H2,1-2H3
• InChIKey: RJQDDGPAKMQNAZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263023
• PubChem CID: 1778082

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.516657
• LogD (pH = 7.4): 5.5358815
• Log P: 5.5361323
• 摩尔折射率: 107.3376 cm^3
• 极化性: 41.437313 Å^3
• 极化表面积: 38.77 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