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

• ChemBase编号: 204705
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)Cc1ccc(cc1)OC
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H27NO4/c1-4-5-6-18-12-22(26)29-24-16(2)23-19(11-21(18)24)14-25(15-28-23)13-17-7-9-20(27-3)10-8-17/h7-12H,4-6,13-15H2,1-3H3
• InChIKey: NFWHNYXNJLCTLX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260615
• PubChem CID: 1770093

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1666503
• LogD (pH = 7.4): 5.218285
• Log P: 5.218985
• 摩尔折射率: 113.597 cm^3
• 极化性: 43.93203 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 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