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

• ChemBase编号: 207066
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)Cc1ccc(cc1)OC
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H25NO4/c1-4-5-17-11-21(25)28-23-15(2)22-18(10-20(17)23)13-24(14-27-22)12-16-6-8-19(26-3)9-7-16/h6-11H,4-5,12-14H2,1-3H3
• InChIKey: SJOMQNDATVRMGF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262976
• PubChem CID: 1777934

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.722081
• LogD (pH = 7.4): 4.7737164
• Log P: 4.7744164
• 摩尔折射率: 108.996 cm^3
• 极化性: 42.08943 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 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