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

• ChemBase编号: 313378
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)NC(c1occc1)C
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC(c1ccco1)C)NC1CCCCCCC1
• InChI: InChI=1S/C28H34N4O4/c1-20(25-13-9-17-36-25)30-27(34)23-18-32(16-14-21-10-7-8-15-29-21)19-24(26(23)33)28(35)31-22-11-5-3-2-4-6-12-22/h7-10,13,15,17-20,22H,2-6,11-12,14,16H2,1H3,(H,30,34)(H,31,35)
• InChIKey: ZMXNIXBDZHSTDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.633125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3473098
• LogD (pH = 7.4): 3.3793135
• Log P: 3.3797407
• 摩尔折射率: 136.7689 cm^3
• 极化性: 52.496086 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: 2.53
• LOG S: -7.69
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 8