N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 787968
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C18H19FN4O2/c1-10-8-13(18(25)21-11(10)2)17(24)20-7-3-4-16-22-14-6-5-12(19)9-15(14)23-16/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: LFJWGGXUSFDZAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.952835
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9774447
• LogD (pH = 7.4): 1.2142825
• Log P: 1.218546
• 摩尔折射率: 93.4605 cm^3
• 极化性: 35.76728 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.45
• LOG S: -2.94
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5