(4Z)-2-(3,4-dimethoxyphenyl)-4-[(1-methyl-1H-indol-3-yl)methylidene]-4,5-dihydro-1,3-oxazol-5-one

• ChemBase编号: 220406
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: N1=C(OC(=O)/C/1=C/c1cn(c2c1cccc2)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1=N/C(=C\c2cn(c3c2cccc3)C)/C(=O)O1
• InChI: InChI=1S/C21H18N2O4/c1-23-12-14(15-6-4-5-7-17(15)23)10-16-21(24)27-20(22-16)13-8-9-18(25-2)19(11-13)26-3/h4-12H,1-3H3/b16-10-
• InChIKey: FGYAMGKZRAUCIR-YBEGLDIGSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-2-(3,4-dimethoxyphenyl)-4-[(1-methyl-1H-indol-3-yl)methylidene]-4,5-dihydro-1,3-oxazol-5-one
• IUPAC传统名: (4Z)-2-(3,4-dimethoxyphenyl)-4-[(1-methylindol-3-yl)methylidene]-1,3-oxazol-5-one

登记号

• PubChem SID: 164276316
• PubChem CID: 17572218

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8474734
• LogD (pH = 7.4): 3.8474736
• Log P: 3.8474736
• 摩尔折射率: 102.7382 cm^3
• 极化性: 39.860184 Å^3
• 极化表面积: 62.05 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds