N-[3-(2-fluorophenyl)propyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 572732
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCCCc1c(F)cccc1
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)NCCCc1ccccc1F
• InChI: InChI=1S/C18H21FN2O2/c1-12-11-15(18(23)21(3)13(12)2)17(22)20-10-6-8-14-7-4-5-9-16(14)19/h4-5,7,9,11H,6,8,10H2,1-3H3,(H,20,22)
• InChIKey: HPHABRBJOBBCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-fluorophenyl)propyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-fluorophenyl)propyl]-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[3-(2-fluorophenyl)propyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.742465
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.290353
• LogD (pH = 7.4): 2.2903533
• Log P: 2.2903533
• 摩尔折射率: 90.0213 cm^3
• 极化性: 33.294216 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.59
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5