3-ethyl-9-[(4-methoxyphenyl)methyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 200688
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)OC)ccc2c(c(c(=O)o1)CC)C
• Canonical SMILES: COc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)CC
• InChI: InChI=1S/C22H23NO4/c1-4-17-14(2)18-9-10-20-19(21(18)27-22(17)24)12-23(13-26-20)11-15-5-7-16(25-3)8-6-15/h5-10H,4,11-13H2,1-3H3
• InChIKey: WHLONVQZXHWETF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256598
• PubChem CID: 1758620

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1801476
• LogD (pH = 7.4): 4.211561
• Log P: 4.2119765
• 摩尔折射率: 103.7109 cm^3
• 极化性: 40.322487 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 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