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

• ChemBase编号: 205333
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1cc(OC)ccc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1cccc(c1)OC
• InChI: InChI=1S/C21H21NO4/c1-4-14-9-19(23)26-21-13(2)20-15(8-18(14)21)11-22(12-25-20)16-6-5-7-17(10-16)24-3/h5-10H,4,11-12H2,1-3H3
• InChIKey: YLSYMFRPDLCHBV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261243
• PubChem CID: 1772737

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.496495
• LogD (pH = 7.4): 4.496495
• Log P: 4.496495
• 摩尔折射率: 100.2809 cm^3
• 极化性: 38.02194 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 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