2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 213447
• 分子式: C23H21ClN2O4
• 平均质量: 424.87684
• 单一同位素质量: 424.11898484
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21ClN2O4/c1-13-16-9-18(24)21(29-2)11-20(16)30-23(28)17(13)10-22(27)25-8-7-14-12-26-19-6-4-3-5-15(14)19/h3-6,9,11-12,26H,7-8,10H2,1-2H3,(H,25,27)
• InChIKey: MAWWXBSLDFWXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164269357
• PubChem CID: 4967336

理论计算性质

• Acid pKa: 14.441502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5776348
• LogD (pH = 7.4): 3.5776348
• Log P: 3.5776348
• 摩尔折射率: 114.8951 cm^3
• 极化性: 45.304955 Å^3
• 极化表面积: 80.42 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