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

• ChemBase编号: 206647
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1ccc(cc1)OC
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)OC
• InChI: InChI=1S/C22H23NO4/c1-4-5-15-11-20(24)27-22-14(2)21-16(10-19(15)22)12-23(13-26-21)17-6-8-18(25-3)9-7-17/h6-11H,4-5,12-13H2,1-3H3
• InChIKey: DDNUBZVUMWVHGK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262557
• PubChem CID: 1776225

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9410634
• LogD (pH = 7.4): 4.9410634
• Log P: 4.9410634
• 摩尔折射率: 104.8819 cm^3
• 极化性: 39.86165 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