2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide

• ChemBase编号: 399240
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(F)cc2)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H19FN4O2/c1-12-15(16-9-14(20)4-5-17(16)24-12)10-18(25)22-7-8-23-19(26)13-3-2-6-21-11-13/h2-6,9,11,24H,7-8,10H2,1H3,(H,22,25)(H,23,26)
• InChIKey: GMHINPLELJAMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• IUPAC传统名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• 别名: N-(2-{[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.772446
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1220162
• LogD (pH = 7.4): 1.1270528
• Log P: 1.1271176
• 摩尔折射率: 96.4443 cm^3
• 极化性: 37.05426 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.77
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6