N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 627370
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCCOC)cn(c(=O)cc1)C
• Canonical SMILES: COCCCN(C(=O)c1ccc(=O)n(c1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O3/c1-20-13-15(6-9-17(20)22)18(23)21(10-3-11-24-2)12-14-4-7-16(19)8-5-14/h4-9,13H,3,10-12H2,1-2H3
• InChIKey: ZXCKVPLGYQONSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1961594
• LogD (pH = 7.4): 1.1961607
• Log P: 1.1961607
• 摩尔折射率: 91.2947 cm^3
• 极化性: 34.009277 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.26
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7