N-[1-(1H-indol-3-yl)propan-2-yl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 218607
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H26N2O4/c1-15(12-17-14-26-22-7-5-4-6-21(17)22)27-24(28)11-10-20-16(2)19-9-8-18(30-3)13-23(19)31-25(20)29/h4-9,13-15,26H,10-12H2,1-3H3,(H,27,28)
• InChIKey: GFWFTGSEFXCREV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274517
• PubChem CID: 16408560

理论计算性质

• Acid pKa: 15.300713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.834733
• LogD (pH = 7.4): 3.8347337
• Log P: 3.8347337
• 摩尔折射率: 119.1101 cm^3
• 极化性: 47.113937 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