N-[1-(2-methoxyethyl)-1H-indol-4-yl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 225724
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: c12ccn(c1cccc2NC(=O)COc1cc2oc(=O)cc(c2cc1)C)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H22N2O5/c1-15-12-23(27)30-21-13-16(6-7-17(15)21)29-14-22(26)24-19-4-3-5-20-18(19)8-9-25(20)10-11-28-2/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,26)
• InChIKey: UQMIUNFIEKVPQR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281634
• PubChem CID: 71753500

理论计算性质

• Acid pKa: 12.136071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1128306
• LogD (pH = 7.4): 3.112823
• Log P: 3.1128306
• 摩尔折射率: 113.6824 cm^3
• 极化性: 44.02542 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 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