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

• ChemBase编号: 211313
• 分子式: C23H21ClN2O4
• 平均质量: 424.87684
• 单一同位素质量: 424.11898484
• SMILES: c1(c2c(oc(=O)c1C)cc(c(c2)Cl)OCC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(COc1cc2oc(=O)c(c(c2cc1Cl)C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21ClN2O4/c1-13-14(2)23(28)30-20-10-21(18(24)9-17(13)20)29-12-22(27)25-8-7-15-11-26-19-6-4-3-5-16(15)19/h3-6,9-11,26H,7-8,12H2,1-2H3,(H,25,27)
• InChIKey: DGVSUIWLENTRCD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267223
• PubChem CID: 4838079

理论计算性质

• Acid pKa: 14.230688
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.931291
• LogD (pH = 7.4): 3.931291
• Log P: 3.931291
• 摩尔折射率: 114.7133 cm^3
• 极化性: 45.304893 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