N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-5-methoxyfuran-2-carboxamide

• ChemBase编号: 737095
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1oc(cc1)OC)F
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1cc(F)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C17H17FN2O3/c1-9-10(2)20-16-11(6-12(18)7-13(9)16)8-19-17(21)14-4-5-15(22-3)23-14/h4-7,20H,8H2,1-3H3,(H,19,21)
• InChIKey: QXBHFZDAHSSEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-5-methoxyfuran-2-carboxamide
• 别名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 13.920877
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7183483
• LogD (pH = 7.4): 2.7183483
• Log P: 2.7183483
• 摩尔折射率: 84.2469 cm^3
• 极化性: 32.388054 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -5.44
• 极化表面积: 67.26 Å^2
• 可自由旋转的化学键: 3