2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(1H-indol-4-yl)acetamide

• ChemBase编号: 226308
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)Nc1c3c([nH]cc3)ccc1)cc2)C)C
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C21H18N2O4/c1-12-13(2)21(25)27-19-10-14(6-7-15(12)19)26-11-20(24)23-18-5-3-4-17-16(18)8-9-22-17/h3-10,22H,11H2,1-2H3,(H,23,24)
• InChIKey: IPTCDVXEOWKYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(1H-indol-4-yl)acetamide
• IUPAC传统名: 2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-(1H-indol-4-yl)acetamide

登记号

• PubChem SID: 164282218
• PubChem CID: 71692260

理论计算性质

• Acid pKa: 12.138624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3316805
• LogD (pH = 7.4): 3.331673
• Log P: 3.3316805
• 摩尔折射率: 102.0993 cm^3
• 极化性: 39.73162 Å^3
• 极化表面积: 80.42 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