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

• ChemBase编号: 204037
• 分子式: C23H24ClNO3
• 平均质量: 397.89456
• 单一同位素质量: 397.14447131
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)Cc1cc(Cl)ccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClNO3/c1-3-4-7-17-11-21(26)28-23-15(2)22-18(10-20(17)23)13-25(14-27-22)12-16-6-5-8-19(24)9-16/h5-6,8-11H,3-4,7,12-14H2,1-2H3
• InChIKey: PYVAKPCDQNLFJX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259947
• PubChem CID: 1767589

理论计算性质

• 极化性: 43.274506 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.9599547
• LogD (pH = 7.4): 5.9804335
• Log P: 5.980701
• 摩尔折射率: 111.9386 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds