N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 334552
• 分子式: C23H22F3N3O4
• 平均质量: 461.4336896
• 单一同位素质量: 461.15624086
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C23H22F3N3O4/c1-27-21(31)16-13-29(11-5-9-15-7-3-2-4-8-15)14-17(19(16)30)22(32)28-20(23(24,25)26)18-10-6-12-33-18/h2-4,6-8,10,12-14,20H,5,9,11H2,1H3,(H,27,31)(H,28,32)
• InChIKey: ZQOZLLRNOODRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-methyl-4-oxo-1-(3-phenylpropyl)-N'-[2,2,2-trifluoro-1-(2-furyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.0569935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9219317
• LogD (pH = 7.4): 2.9136648
• Log P: 2.9220388
• 摩尔折射率: 114.5899 cm^3
• 极化性: 42.400078 Å^3
• 极化表面积: 91.65 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: 2.01
• LOG S: -7.13
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 8