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

• ChemBase编号: 207763
• 分子式: C24H27NO3
• 平均质量: 377.47608
• 单一同位素质量: 377.19909373
• SMILES: N1(c2c(C(C)C)cccc2C)Cc2c(c(c3c(c(cc(=O)o3)CC)c2)C)OC1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1c(C)cccc1C(C)C
• InChI: InChI=1S/C24H27NO3/c1-6-17-11-21(26)28-24-16(5)23-18(10-20(17)24)12-25(13-27-23)22-15(4)8-7-9-19(22)14(2)3/h7-11,14H,6,12-13H2,1-5H3
• InChIKey: BRVYVLMJZTWFCY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263673
• PubChem CID: 1780801

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.4125967
• LogD (pH = 7.4): 6.4125967
• Log P: 6.4125967
• 摩尔折射率: 113.0497 cm^3
• 极化性: 42.719643 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds