N-[2-(furan-2-yl)ethyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 675835
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCCc1occc1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCCc1ccco1
• InChI: InChI=1S/C17H18N2O3/c1-19-15-11-14(21-2)6-5-12(15)10-16(19)17(20)18-8-7-13-4-3-9-22-13/h3-6,9-11H,7-8H2,1-2H3,(H,18,20)
• InChIKey: TVEZDQZYSWDRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-6-methoxy-1-methylindole-2-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.93713
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9770095
• LogD (pH = 7.4): 1.9770095
• Log P: 1.9770095
• 摩尔折射率: 84.2259 cm^3
• 极化性: 32.78441 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.0
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 5