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

• ChemBase编号: 204497
• 分子式: C30H31NO6
• 平均质量: 501.57024
• 单一同位素质量: 501.21513772
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2COc3c(C2)cc2c(c3C)oc(=O)c(c2C)Cc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C30H31NO6/c1-18-23-14-22-16-31(15-21-12-25(33-3)29(35-5)26(13-21)34-4)17-36-27(22)19(2)28(23)37-30(32)24(18)11-20-9-7-6-8-10-20/h6-10,12-14H,11,15-17H2,1-5H3
• InChIKey: HCUJVFPYSLKSCP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260407
• PubChem CID: 1768889

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.5252028
• LogD (pH = 7.4): 5.5436196
• Log P: 5.5438595
• 摩尔折射率: 141.7735 cm^3
• 极化性: 54.879475 Å^3
• 极化表面积: 66.46 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