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

• ChemBase编号: 216404
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c12c3c(OCN(C3)CCc3ccccc3)ccc2c(c(c(=O)o1)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc1c2CN(CCc2ccccc2)CO1
• InChI: InChI=1S/C23H23NO5/c1-15-17-8-9-20-19(22(17)29-23(26)18(15)12-21(25)27-2)13-24(14-28-20)11-10-16-6-4-3-5-7-16/h3-9H,10-14H2,1-2H3
• InChIKey: OAMJXUQSQNHMAH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272314
• PubChem CID: 4913780

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1684527
• LogD (pH = 7.4): 3.4781604
• Log P: 3.4839616
• 摩尔折射率: 108.4372 cm^3
• 极化性: 42.183105 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 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