4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]-2H-chromen-2-one

• ChemBase编号: 201611
• 分子式: C20H17NO4
• 平均质量: 335.35328
• 单一同位素质量: 335.11575803
• SMILES: N1=C(CC(O1)COc1cc2oc(=O)cc(c2cc1)C)c1ccccc1
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCC1ON=C(C1)c1ccccc1
• InChI: InChI=1S/C20H17NO4/c1-13-9-20(22)24-19-11-15(7-8-17(13)19)23-12-16-10-18(21-25-16)14-5-3-2-4-6-14/h2-9,11,16H,10,12H2,1H3
• InChIKey: VMRUSQJJHDHSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one

登记号

• PubChem SID: 164257521
• PubChem CID: 2815899

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.664525
• LogD (pH = 7.4): 3.6699314
• Log P: 3.6700008
• 摩尔折射率: 92.9001 cm^3
• 极化性: 35.852417 Å^3
• 极化表面积: 57.12 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