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

• ChemBase编号: 201724
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c12c3c(OCN(C3)Cc3cc(c(c(c3)OC)OC)OC)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H29NO6/c1-5-6-7-17-12-23(27)32-24-18(17)8-9-20-19(24)14-26(15-31-20)13-16-10-21(28-2)25(30-4)22(11-16)29-3/h8-12H,5-7,13-15H2,1-4H3
• InChIKey: OTMHPSLHHPRUCH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257634
• PubChem CID: 1761521

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3779306
• LogD (pH = 7.4): 4.3900642
• Log P: 4.390221
• 摩尔折射率: 121.4822 cm^3
• 极化性: 47.209408 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