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

• ChemBase编号: 205606
• 分子式: C28H25NO5
• 平均质量: 455.5018
• 单一同位素质量: 455.17327291
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1Cc1ccccc1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H25NO5/c1-17-22-12-21-14-29(13-20-8-9-24-25(11-20)33-16-32-24)15-31-26(21)18(2)27(22)34-28(30)23(17)10-19-6-4-3-5-7-19/h3-9,11-12H,10,13-16H2,1-2H3
• InChIKey: GFJGZPQILAQOFI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261516
• PubChem CID: 1774316

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.612969
• LogD (pH = 7.4): 5.6397543
• Log P: 5.6401067
• 摩尔折射率: 128.1508 cm^3
• 极化性: 49.78666 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4
• 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