N-[(5-methoxy-1H-indol-2-yl)methyl]-3-methylfuran-2-carboxamide

• ChemBase编号: 427021
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: c1(C(=O)NCc2[nH]c3c(c2)cc(cc3)OC)c(cco1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1occc1C
• InChI: InChI=1S/C16H16N2O3/c1-10-5-6-21-15(10)16(19)17-9-12-7-11-8-13(20-2)3-4-14(11)18-12/h3-8,18H,9H2,1-2H3,(H,17,19)
• InChIKey: RVIZCZXGNYWCOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-3-methylfuran-2-carboxamide
• 别名: N-[(5-methoxy-1H-indol-2-yl)methyl]-3-methyl-2-furamide

理论计算性质

JChem

• 摩尔折射率: 79.505 cm^3
• 极化性: 30.94317 Å^3
• 极化表面积: 67.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.585232
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2067952
• LogD (pH = 7.4): 2.2067952
• Log P: 2.2067952

Provided by Chembridge

• 极化表面积: 67.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.41