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

• ChemBase编号: 206651
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H29NO6/c1-6-7-17-11-22(27)32-24-15(2)23-18(10-19(17)24)13-26(14-31-23)12-16-8-20(28-3)25(30-5)21(9-16)29-4/h8-11H,6-7,12-14H2,1-5H3
• InChIKey: AXDOQJAOLHXYNC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262561
• PubChem CID: 1776237

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.440308
• LogD (pH = 7.4): 4.4588323
• Log P: 4.4590735
• 摩尔折射率: 121.9224 cm^3
• 极化性: 47.135086 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds