N3-ethyl-N5-[2-(3-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 427604
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C21H26FN3O3/c1-4-23-20(27)17-12-25(11-14(2)3)13-18(19(17)26)21(28)24-9-8-15-6-5-7-16(22)10-15/h5-7,10,12-14H,4,8-9,11H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: MGFMOFPCBHMNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-N5-[2-(3-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-N5-[2-(3-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.633339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4216998
• LogD (pH = 7.4): 2.4217
• Log P: 2.4217
• 摩尔折射率: 106.5743 cm^3
• 极化性: 40.05174 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -6.3
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6