N-ethyl-2-[(2-fluorophenyl)methyl]-1,6-dimethyl-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 795470
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1(c(n(c(cc1=O)C)C)Cc1c(F)cccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n(c1Cc1ccccc1F)C)C)Cc1ccncc1
• InChI: InChI=1S/C23H24FN3O2/c1-4-27(15-17-9-11-25-12-10-17)23(29)22-20(26(3)16(2)13-21(22)28)14-18-7-5-6-8-19(18)24/h5-13H,4,14-15H2,1-3H3
• InChIKey: GCMRNNCVMUTXLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[(2-fluorophenyl)methyl]-1,6-dimethyl-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-2-[(2-fluorophenyl)methyl]-1,6-dimethyl-4-oxo-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: N-ethyl-2-(2-fluorobenzyl)-1,6-dimethyl-4-oxo-N-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8416333
• LogD (pH = 7.4): 2.949615
• Log P: 2.9512346
• 摩尔折射率: 114.2789 cm^3
• 极化性: 41.977253 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.18
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5