N-[(5-fluoro-1H-indol-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 836283
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C18H18FN3O2/c1-10-6-11(2)20-17(23)16(10)18(24)22(3)9-14-8-12-7-13(19)4-5-15(12)21-14/h4-8,21H,9H2,1-3H3,(H,20,23)
• InChIKey: ZRFBPZHBTGGFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.033926
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5758854
• LogD (pH = 7.4): 1.5757973
• Log P: 1.5758866
• 摩尔折射率: 91.6293 cm^3
• 极化性: 34.799488 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.19
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3