(4E)-4-{[4-(dimethylamino)phenyl]methylidene}-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazol-5-one

• ChemBase编号: 183595
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: C1(=N/C(=C/c2ccc(N(C)C)cc2)/C(=O)O1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1=N/C(=C/c2ccc(cc2)N(C)C)/C(=O)O1
• InChI: InChI=1S/C21H22N2O5/c1-23(2)15-8-6-13(7-9-15)10-16-21(24)28-20(22-16)14-11-17(25-3)19(27-5)18(12-14)26-4/h6-12H,1-5H3/b16-10+
• InChIKey: YNBQYGYQCLOQJR-MHWRWJLKSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-4-{[4-(dimethylamino)phenyl]methylidene}-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazol-5-one
• IUPAC传统名: (4E)-4-{[4-(dimethylamino)phenyl]methylidene}-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

登记号

• PubChem SID: 164239505
• PubChem CID: 1357607

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4417133
• LogD (pH = 7.4): 3.4749672
• Log P: 3.4754083
• 摩尔折射率: 107.6468 cm^3
• 极化性: 40.24956 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6
• 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