N,N-dimethyl-5-(5-methyl-1H-indol-3-yl)furan-2-carboxamide

• ChemBase编号: 689622
• 分子式: C16H16N2O2
• 平均质量: 268.31044
• 单一同位素质量: 268.12117776
• SMILES: c1(c2oc(C(=O)N(C)C)cc2)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)c1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C16H16N2O2/c1-10-4-5-13-11(8-10)12(9-17-13)14-6-7-15(20-14)16(19)18(2)3/h4-9,17H,1-3H3
• InChIKey: RMVWQHIAQBCCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(5-methyl-1H-indol-3-yl)furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(5-methyl-1H-indol-3-yl)furan-2-carboxamide
• 别名: N,N-dimethyl-5-(5-methyl-1H-indol-3-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.525954
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.5108948
• LogD (pH = 7.4): 2.5108948
• Log P: 2.5108948
• 摩尔折射率: 78.4621 cm^3
• 极化性: 31.678514 Å^3
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.46
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 2