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

• ChemBase编号: 204688
• 分子式: C23H25NO3
• 平均质量: 363.4495
• 单一同位素质量: 363.18344367
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)CCc1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)CCc1ccccc1
• InChI: InChI=1S/C23H25NO3/c1-3-7-18-13-21(25)27-23-16(2)22-19(12-20(18)23)14-24(15-26-22)11-10-17-8-5-4-6-9-17/h4-6,8-9,12-13H,3,7,10-11,14-15H2,1-2H3
• InChIKey: JMPFUQBRJKNDIO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260598
• PubChem CID: 1769414

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7710576
• LogD (pH = 7.4): 5.210924
• Log P: 5.220749
• 摩尔折射率: 107.2878 cm^3
• 极化性: 41.348663 Å^3
• 极化表面积: 38.77 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds