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

• ChemBase编号: 432393
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: c1(c(=O)n(c(cc1C)C)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(n(c1=O)C)C)C
• InChI: InChI=1S/C19H20FN3O2/c1-11-7-12(2)23(4)19(25)17(11)18(24)22(3)10-15-9-13-8-14(20)5-6-16(13)21-15/h5-9,21H,10H2,1-4H3
• InChIKey: MTAUJEVFOGBKKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.722325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7995625
• LogD (pH = 7.4): 1.7995627
• Log P: 1.7995627
• 摩尔折射率: 96.526 cm^3
• 极化性: 36.639328 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 1.76
• LOG S: -3.19
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 3