N3-cyclooctyl-1-(2-methoxyethyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 558253
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)NC(C)C
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H33N3O4/c1-15(2)22-20(26)17-13-24(11-12-28-3)14-18(19(17)25)21(27)23-16-9-7-5-4-6-8-10-16/h13-16H,4-12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: LELMCWBWKGGTRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0795674
• LogD (pH = 7.4): 2.079568
• Log P: 2.079568
• 摩尔折射率: 108.9246 cm^3
• 极化性: 41.80704 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -4.97
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5