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

• ChemBase编号: 408358
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1CCCCC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2CCCCC2)c(=O)c(c1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C25H39N3O4/c1-32-15-14-28-17-21(24(30)26-16-19-10-6-5-7-11-19)23(29)22(18-28)25(31)27-20-12-8-3-2-4-9-13-20/h17-20H,2-16H2,1H3,(H,26,30)(H,27,31)
• InChIKey: DSMGBUMQOOOSTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.975159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4204676
• LogD (pH = 7.4): 3.4204683
• Log P: 3.4204683
• 摩尔折射率: 125.5022 cm^3
• 极化性: 48.434273 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: 2.91
• LOG S: -6.56
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7