N5-cyclooctyl-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 555428
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)CC=C
• InChI: InChI=1S/C28H36N4O3/c1-3-17-32(18-4-2)28(35)25-21-31(19-15-22-12-10-11-16-29-22)20-24(26(25)33)27(34)30-23-13-8-6-5-7-9-14-23/h3-4,10-12,16,20-21,23H,1-2,5-9,13-15,17-19H2,(H,30,34)
• InChIKey: PFURPSOKUYNGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclooctyl-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cyclooctyl-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N,N-diallyl-N'-cyclooctyl-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.225754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8321903
• LogD (pH = 7.4): 3.8641965
• Log P: 3.8646216
• 摩尔折射率: 138.5687 cm^3
• 极化性: 52.911552 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -6.51
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 10