4-fluoro-N-{2-[(4,5,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]ethyl}benzamide

• ChemBase编号: 520408
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C18H20FN3O3/c1-10-11(2)15(18(25)22-12(10)3)17(24)21-9-8-20-16(23)13-4-6-14(19)7-5-13/h4-7H,8-9H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)
• InChIKey: RCVQKVYAGWUPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{2-[(4,5,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]ethyl}benzamide
• IUPAC传统名: 4-fluoro-N-{2-[(4,5,6-trimethyl-2-oxo-1H-pyridin-3-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.285592
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.72837186
• LogD (pH = 7.4): 0.7283228
• Log P: 0.7283729
• 摩尔折射率: 93.5021 cm^3
• 极化性: 34.344543 Å^3
• 极化表面积: 87.3 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: 1.69
• LOG S: -3.16
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5