3-benzyl-4-methyl-9-[(3,4,5-trimethoxyphenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 204038
• 分子式: C29H29NO6
• 平均质量: 487.54366
• 单一同位素质量: 487.19948765
• SMILES: c12c3c(OCN(C3)Cc3cc(c(c(c3)OC)OC)OC)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: COc1cc(CN2COc3c(C2)c2oc(=O)c(c(c2cc3)C)Cc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C29H29NO6/c1-18-21-10-11-24-23(27(21)36-29(31)22(18)12-19-8-6-5-7-9-19)16-30(17-35-24)15-20-13-25(32-2)28(34-4)26(14-20)33-3/h5-11,13-14H,12,15-17H2,1-4H3
• InChIKey: DVGIJGMGVGSVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-methyl-9-[(3,4,5-trimethoxyphenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 3-benzyl-4-methyl-9-[(3,4,5-trimethoxyphenyl)methyl]-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164259948
• PubChem CID: 1767592

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.018216
• LogD (pH = 7.4): 5.030282
• Log P: 5.030438
• 摩尔折射率: 136.7323 cm^3
• 极化性: 53.113213 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