N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 514937
• 分子式: C17H15F2N3O2
• 平均质量: 331.3167064
• 单一同位素质量: 331.11323318
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)c1[nH]c(=O)ccc1)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)c(CCNC(=O)c1cccc(=O)[nH]1)c([nH]2)C
• InChI: InChI=1S/C17H15F2N3O2/c1-9-11(12-7-10(18)8-13(19)16(12)21-9)5-6-20-17(24)14-3-2-4-15(23)22-14/h2-4,7-8,21H,5-6H2,1H3,(H,20,24)(H,22,23)
• InChIKey: WVJULIODYAEFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.576368
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.6580507
• LogD (pH = 7.4): 1.6555293
• Log P: 1.6580833
• 摩尔折射率: 88.1061 cm^3
• 极化性: 32.596153 Å^3
• 极化表面积: 73.99 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: 2
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.39
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4