3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 207092
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21NO5/c1-12-13(2)22(24)28-21-14(3)20-15(8-17(12)21)10-23(11-27-20)16-4-5-18-19(9-16)26-7-6-25-18/h4-5,8-9H,6-7,10-11H2,1-3H3
• InChIKey: LJRDJHDPKXGECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,10-trimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164263002
• PubChem CID: 1778012

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1182804
• LogD (pH = 7.4): 4.1182804
• Log P: 4.1182804
• 摩尔折射率: 104.5312 cm^3
• 极化性: 39.82371 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 1
• 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