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

• ChemBase编号: 207508
• 分子式: C29H29NO5
• 平均质量: 471.54426
• 单一同位素质量: 471.20457303
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(cc2)OCCCC)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccc(cc1)OC
• InChI: InChI=1S/C29H29NO5/c1-4-5-14-33-24-12-8-22(9-13-24)30-17-21-15-26-25(20-6-10-23(32-3)11-7-20)16-27(31)35-29(26)19(2)28(21)34-18-30/h6-13,15-16H,4-5,14,17-18H2,1-3H3
• InChIKey: ZCKYWJBIXRHKKE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263418
• PubChem CID: 1779946

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.351958
• LogD (pH = 7.4): 6.351958
• Log P: 6.351958
• 摩尔折射率: 145.2874 cm^3
• 极化性: 51.96432 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 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