N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide

• ChemBase编号: 220911
• 分子式: C24H23ClN2O4
• 平均质量: 438.90342
• 单一同位素质量: 438.13463491
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCCc1c[nH]c2c1cc(Cl)cc2)C
• InChI: InChI=1S/C24H23ClN2O4/c1-14-9-24(29)31-22-12-21(30-2)15(10-18(14)22)3-6-23(28)26-8-7-16-13-27-20-5-4-17(25)11-19(16)20/h4-5,9-13,27H,3,6-8H2,1-2H3,(H,26,28)
• InChIKey: JYSUTYWYSCPKFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide
• IUPAC传统名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide

登记号

• PubChem SID: 164276821
• PubChem CID: 42507004

理论计算性质

• Acid pKa: 14.835949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1400743
• LogD (pH = 7.4): 4.1400743
• Log P: 4.1400743
• 摩尔折射率: 120.1802 cm^3
• 极化性: 47.126648 Å^3
• 极化表面积: 80.42 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