methyl 2-{9-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-3-yl}acetate

• ChemBase编号: 216530
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c12c3c(OCN(C3)CCc3ccc(cc3)OC)ccc2c(c(c(=O)o1)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc1c2CN(CCc2ccc(cc2)OC)CO1
• InChI: InChI=1S/C24H25NO6/c1-15-18-8-9-21-20(23(18)31-24(27)19(15)12-22(26)29-3)13-25(14-30-21)11-10-16-4-6-17(28-2)7-5-16/h4-9H,10-14H2,1-3H3
• InChIKey: RHWVFRVPUBVSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{9-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-3-yl}acetate
• IUPAC传统名: methyl 2-{9-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-3-yl}acetate

登记号

• PubChem SID: 164272440
• PubChem CID: 4913790

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.074088
• LogD (pH = 7.4): 3.3220057
• Log P: 3.3262901
• 摩尔折射率: 114.9004 cm^3
• 极化性: 44.70977 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 7
• 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