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

• ChemBase编号: 862309
• 分子式: C23H20F3N3O4
• 平均质量: 459.4178096
• 单一同位素质量: 459.1405908
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C(F)(F)F)c1ccco1)C1CC1)NCc1ccccc1
• InChI: InChI=1S/C23H20F3N3O4/c24-23(25,26)20(18-7-4-10-33-18)28-22(32)17-13-29(15-8-9-15)12-16(19(17)30)21(31)27-11-14-5-2-1-3-6-14/h1-7,10,12-13,15,20H,8-9,11H2,(H,27,31)(H,28,32)
• InChIKey: CVWOHNSOIJSOIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.961128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6542401
• LogD (pH = 7.4): 2.6439624
• Log P: 2.6543734
• 摩尔折射率: 112.4451 cm^3
• 极化性: 41.76606 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -6.96
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7