1-ethyl-N-[(4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 436878
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: C(=O)(c1cc(=O)n(cc1)CC)N(Cc1ccc(F)cc1)C(COC)C
• Canonical SMILES: COCC(N(C(=O)c1ccn(c(=O)c1)CC)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN2O3/c1-4-21-10-9-16(11-18(21)23)19(24)22(14(2)13-25-3)12-15-5-7-17(20)8-6-15/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: XNWCSKBEFWOXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-(4-fluorobenzyl)-N-(2-methoxy-1-methylethyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9095831
• LogD (pH = 7.4): 1.9095839
• Log P: 1.9095839
• 摩尔折射率: 95.5967 cm^3
• 极化性: 35.843506 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: 1.42
• LOG S: -2.94
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7