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

• ChemBase编号: 201444
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c12c3c(OCN(C3)Cc3cc(c(c(c3)OC)OC)OC)ccc1c(cc(=O)o2)C
• Canonical SMILES: COc1cc(CN2COc3c(C2)c2oc(=O)cc(c2cc3)C)cc(c1OC)OC
• InChI: InChI=1S/C22H23NO6/c1-13-7-20(24)29-21-15(13)5-6-17-16(21)11-23(12-28-17)10-14-8-18(25-2)22(27-4)19(9-14)26-3/h5-9H,10-12H2,1-4H3
• InChIKey: FPJOGHCTJRPMON-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257354
• PubChem CID: 1759954

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0441694
• LogD (pH = 7.4): 3.0563574
• Log P: 3.056515
• 摩尔折射率: 107.6792 cm^3
• 极化性: 41.694702 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds