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

• ChemBase编号: 212771
• 分子式: C24H23ClN2O4
• 平均质量: 438.90342
• 单一同位素质量: 438.13463491
• SMILES: c1(c2c(oc(=O)c1C)cc(c(c2)Cl)OC(C(=O)NCCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(C(Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H23ClN2O4/c1-13-14(2)24(29)31-21-11-22(19(25)10-18(13)21)30-15(3)23(28)26-9-8-16-12-27-20-7-5-4-6-17(16)20/h4-7,10-12,15,27H,8-9H2,1-3H3,(H,26,28)
• InChIKey: IIAHICYBUPTUDY-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]propanamide
• IUPAC传统名: 2-[(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164268681
• PubChem CID: 4965853

理论计算性质

• Acid pKa: 14.236963
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5000553
• LogD (pH = 7.4): 4.5000553
• Log P: 4.5000553
• 摩尔折射率: 119.2072 cm^3
• 极化性: 47.145504 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