N-[2-(furan-2-yl)ethyl]-5-methoxy-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 226845
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NCCc1occc1
• Canonical SMILES: COc1ccc2c(c1)c(cn2C)C(=O)NCCc1ccco1
• InChI: InChI=1S/C17H18N2O3/c1-19-11-15(14-10-13(21-2)5-6-16(14)19)17(20)18-8-7-12-4-3-9-22-12/h3-6,9-11H,7-8H2,1-2H3,(H,18,20)
• InChIKey: NLUZYSPBSWLFPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-5-methoxy-1-methyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-5-methoxy-1-methylindole-3-carboxamide

登记号

• PubChem SID: 164282755
• PubChem CID: 71753994

理论计算性质

• Acid pKa: 15.341228
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0570083
• LogD (pH = 7.4): 2.0570085
• Log P: 2.0570085
• 摩尔折射率: 84.3484 cm^3
• 极化性: 32.78469 Å^3
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 5
• 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