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

• ChemBase编号: 205877
• 分子式: C25H29NO5
• 平均质量: 423.50146
• 单一同位素质量: 423.20457303
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H29NO5/c1-5-6-7-18-12-23(27)31-25-16(2)24-19(11-20(18)25)14-26(15-30-24)13-17-8-9-21(28-3)22(10-17)29-4/h8-12H,5-7,13-15H2,1-4H3
• InChIKey: IGLAVPAHUABJBT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261787
• PubChem CID: 1775227

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0314445
• LogD (pH = 7.4): 5.0609245
• Log P: 5.0613136
• 摩尔折射率: 120.0602 cm^3
• 极化性: 46.44981 Å^3
• 极化表面积: 57.23 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