N-[1-(4-fluorophenyl)propyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 727212
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C19H23FN2O2/c1-5-16(13-6-8-14(20)9-7-13)21-18(23)15-10-11-17(12(2)3)22(4)19(15)24/h6-12,16H,5H2,1-4H3,(H,21,23)
• InChIKey: WICJPQHENNVYTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)propyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)propyl]-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)propyl]-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.431513
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1403546
• LogD (pH = 7.4): 3.1403546
• Log P: 3.1403549
• 摩尔折射率: 94.3217 cm^3
• 极化性: 35.12919 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: 2.94
• LOG S: -4.12
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5