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

• ChemBase编号: 205505
• 分子式: C26H31NO6
• 平均质量: 453.52744
• 单一同位素质量: 453.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H31NO6/c1-6-7-8-18-12-23(28)33-25-16(2)24-19(11-20(18)25)14-27(15-32-24)13-17-9-21(29-3)26(31-5)22(10-17)30-4/h9-12H,6-8,13-15H2,1-5H3
• InChIKey: HTOYIPNJMVKOMT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261415
• PubChem CID: 1773516

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.884877
• LogD (pH = 7.4): 4.903401
• Log P: 4.9036427
• 摩尔折射率: 126.5234 cm^3
• 极化性: 48.97436 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 8
• 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