3,4-dimethyl-9-[2-methyl-6-(propan-2-yl)phenyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 206401
• 分子式: C23H25NO3
• 平均质量: 363.4495
• 单一同位素质量: 363.18344367
• SMILES: c12c3CN(c4c(C(C)C)cccc4C)COc3ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: CC(c1cccc(c1N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C)C)C
• InChI: InChI=1S/C23H25NO3/c1-13(2)17-8-6-7-14(3)21(17)24-11-19-20(26-12-24)10-9-18-15(4)16(5)23(25)27-22(18)19/h6-10,13H,11-12H2,1-5H3
• InChIKey: VEFFKOAPMLHBQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-9-[2-methyl-6-(propan-2-yl)phenyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-(2-isopropyl-6-methylphenyl)-3,4-dimethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164262311
• PubChem CID: 1775431

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.850157
• LogD (pH = 7.4): 5.850157
• Log P: 5.850157
• 摩尔折射率: 107.7646 cm^3
• 极化性: 40.95204 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 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