2-methyl-4-[2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-ylidene]-4,5-dihydro-1,3-oxazol-5-one

• ChemBase编号: 210574
• 分子式: C22H19NO6
• 平均质量: 393.38936
• 单一同位素质量: 393.12123733
• SMILES: C\1(=C\2/C(=O)OC(=N2)C)/C=C(Oc2c1cccc2)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1=C/C(=C\2/N=C(OC2=O)C)/c2c(O1)cccc2
• InChI: InChI=1S/C22H19NO6/c1-12-23-20(22(24)28-12)15-11-17(29-16-8-6-5-7-14(15)16)13-9-18(25-2)21(27-4)19(10-13)26-3/h5-11H,1-4H3/b20-15-
• InChIKey: AETFPRYYXBAUSS-HKWRFOASSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266484
• PubChem CID: 1793416

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.633364
• LogD (pH = 7.4): 2.633364
• Log P: 2.633364
• 摩尔折射率: 107.3375 cm^3
• 极化性: 40.744682 Å^3
• 极化表面积: 75.58 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