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

• ChemBase编号: 647680
• 分子式: C20H22F3N3O4
• 平均质量: 425.4015896
• 单一同位素质量: 425.15624086
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NC(C(F)(F)F)c1ccco1)C1CCCCC1
• InChI: InChI=1S/C20H22F3N3O4/c1-24-18(28)13-10-26(12-6-3-2-4-7-12)11-14(16(13)27)19(29)25-17(20(21,22)23)15-8-5-9-30-15/h5,8-12,17H,2-4,6-7H2,1H3,(H,24,28)(H,25,29)
• InChIKey: YKTQSOPIFFEORT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-methyl-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-methyl-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-methyl-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: 9.061406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2635005
• LogD (pH = 7.4): 2.255316
• Log P: 2.2636063
• 摩尔折射率: 101.6355 cm^3
• 极化性: 37.787575 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -6.34
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 5