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

• ChemBase编号: 206512
• 分子式: C28H27NO4
• 平均质量: 441.51828
• 单一同位素质量: 441.19400835
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(cc2)OCCCC)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C28H27NO4/c1-3-4-14-31-23-12-10-22(11-13-23)29-17-21-15-25-24(20-8-6-5-7-9-20)16-26(30)33-28(25)19(2)27(21)32-18-29/h5-13,15-16H,3-4,14,17-18H2,1-2H3
• InChIKey: XWUPMXCMJIJEAD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262422
• PubChem CID: 1775810

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.5096292
• LogD (pH = 7.4): 6.5096292
• Log P: 6.5096292
• 摩尔折射率: 138.8242 cm^3
• 极化性: 49.453236 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