N3-[1-(2-chlorophenyl)ethyl]-N5-cyclooctyl-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 353825
• 分子式: C26H34ClN3O4
• 平均质量: 488.01886
• 单一同位素质量: 487.22378426
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)NC(c1c(Cl)cccc1)C
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C26H34ClN3O4/c1-18(20-12-8-9-13-23(20)27)28-25(32)21-16-30(14-15-34-2)17-22(24(21)31)26(33)29-19-10-6-4-3-5-7-11-19/h8-9,12-13,16-19H,3-7,10-11,14-15H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: PHSABDIEIUCWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[1-(2-chlorophenyl)ethyl]-N5-cyclooctyl-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[1-(2-chlorophenyl)ethyl]-N5-cyclooctyl-1-(2-methoxyethyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[1-(2-chlorophenyl)ethyl]-N'-cyclooctyl-1-(2-methoxyethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.311387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.051277
• LogD (pH = 7.4): 4.051277
• Log P: 4.0512776
• 摩尔折射率: 133.5934 cm^3
• 极化性: 51.4248 Å^3
• 极化表面积: 87.74 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: 3.25
• LOG S: -7.29
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7