7-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 206432
• 分子式: C28H26ClNO5
• 平均质量: 491.96274
• 单一同位素质量: 491.14995062
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(c2cc(c(cc2OC)OC)Cl)C1
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1)Cl
• InChI: InChI=1S/C28H26ClNO5/c1-16-20-11-19-14-30(23-12-22(29)24(32-3)13-25(23)33-4)15-34-26(19)17(2)27(20)35-28(31)21(16)10-18-8-6-5-7-9-18/h5-9,11-13H,10,14-15H2,1-4H3
• InChIKey: XHLQTFYIFNOZPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 7-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)-6,10-dimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164262342
• PubChem CID: 1775532

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.472223
• LogD (pH = 7.4): 6.472223
• Log P: 6.472223
• 摩尔折射率: 136.001 cm^3
• 极化性: 52.01944 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5
• 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