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

• ChemBase编号: 545622
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C17H18FN3O3/c1-10-9-14(17(24)21-11(10)2)16(23)20-8-7-19-15(22)12-3-5-13(18)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)
• InChIKey: ATANARPKNPDNMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]ethyl}-4-fluorobenzamide
• IUPAC传统名: N-{2-[(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)formamido]ethyl}-4-fluorobenzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.00331
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.48501003
• LogD (pH = 7.4): 0.48491567
• Log P: 0.48501158
• 摩尔折射率: 89.2201 cm^3
• 极化性: 32.51528 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: 1.1
• LOG S: -2.56
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5