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

• ChemBase编号: 616432
• 分子式: C22H23F4N3O4
• 平均质量: 469.4293328
• 单一同位素质量: 469.16246911
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)NCC(F)(F)F
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H23F4N3O4/c23-15-4-1-3-14(9-15)6-7-27-20(31)17-11-29(10-16-5-2-8-33-16)12-18(19(17)30)21(32)28-13-22(24,25)26/h1,3-4,9,11-12,16H,2,5-8,10,13H2,(H,27,31)(H,28,32)
• InChIKey: DXTOURBHPVZMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-N5-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-N5-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(tetrahydro-2-furanylmethyl)-N'-(2,2,2-trifluoroethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.719461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1942508
• LogD (pH = 7.4): 2.1924353
• Log P: 2.1942742
• 摩尔折射率: 111.7863 cm^3
• 极化性: 41.32841 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -7.17
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8