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

• ChemBase编号: 635931
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCC=C)C(=O)NC1CCCCCCC1
• Canonical SMILES: C=CCNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C25H32N4O3/c1-2-14-27-24(31)21-17-29(16-13-19-10-8-9-15-26-19)18-22(23(21)30)25(32)28-20-11-6-4-3-5-7-12-20/h2,8-10,15,17-18,20H,1,3-7,11-14,16H2,(H,27,31)(H,28,32)
• InChIKey: YPAADYVJHWPRHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.730585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.877265
• LogD (pH = 7.4): 2.9092708
• Log P: 2.9096956
• 摩尔折射率: 124.5093 cm^3
• 极化性: 47.630592 Å^3
• 极化表面积: 91.4 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: 1.85
• LOG S: -6.67
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8