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

• ChemBase编号: 322232
• 分子式: C22H26F3N3O4
• 平均质量: 453.4547496
• 单一同位素质量: 453.18754099
• SMILES: c1(c(=O)c(C(=O)NC(C(F)(F)F)c2occc2)cn(c1)CC1CCCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC(C(F)(F)F)c1ccco1)C
• InChI: InChI=1S/C22H26F3N3O4/c1-27(2)21(31)16-13-28(11-14-7-4-3-5-8-14)12-15(18(16)29)20(30)26-19(22(23,24)25)17-9-6-10-32-17/h6,9-10,12-14,19H,3-5,7-8,11H2,1-2H3,(H,26,30)
• InChIKey: WCTBCFJMPMYSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N,N-dimethyl-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: 9.185073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8022153
• LogD (pH = 7.4): 2.7960408
• Log P: 2.802295
• 摩尔折射率: 111.263 cm^3
• 极化性: 41.412792 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.97
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6