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

• ChemBase编号: 204010
• 分子式: C27H23NO6
• 平均质量: 457.47462
• 单一同位素质量: 457.15253746
• SMILES: c12c(c(c3c(c2)CN(CO3)Cc2cc3c(OCO3)cc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H23NO6/c1-16-26-19(13-28(14-31-26)12-17-3-8-23-24(9-17)33-15-32-23)10-22-21(11-25(29)34-27(16)22)18-4-6-20(30-2)7-5-18/h3-11H,12-15H2,1-2H3
• InChIKey: QMQQBYQVVTUSHU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259920
• PubChem CID: 1767522

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.6152244
• LogD (pH = 7.4): 4.6419644
• Log P: 4.6423163
• 摩尔折射率: 134.8316 cm^3
• 极化性: 48.616913 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 4
• 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