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

• ChemBase编号: 646209
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1oc(cc1)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H34N4O4/c1-20-12-13-23(36-20)17-30-27(34)24-18-32(16-14-21-9-7-8-15-29-21)19-25(26(24)33)28(35)31-22-10-5-3-2-4-6-11-22/h7-9,12-13,15,18-19,22H,2-6,10-11,14,16-17H2,1H3,(H,30,34)(H,31,35)
• InChIKey: NNXAEYVHXMRSEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.99666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1302962
• LogD (pH = 7.4): 3.162301
• Log P: 3.1627269
• 摩尔折射率: 137.4998 cm^3
• 极化性: 52.42149 Å^3
• 极化表面积: 104.54 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: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -7.84
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 8