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

• ChemBase编号: 411778
• 分子式: C25H36N4O4S
• 平均质量: 488.64274
• 单一同位素质量: 488.24572665
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C25H36N4O4S/c1-17-16-34-24(26-17)18(2)28(3)25(32)21-15-29(12-13-33-4)14-20(22(21)30)23(31)27-19-10-8-6-5-7-9-11-19/h14-16,18-19H,5-13H2,1-4H3,(H,27,31)
• InChIKey: HFORNWSSTUWVBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.932572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6863008
• LogD (pH = 7.4): 2.6864262
• Log P: 2.6864278
• 摩尔折射率: 132.8873 cm^3
• 极化性: 50.957893 Å^3
• 极化表面积: 91.84 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: 1
• Log P: 1.3
• LOG S: -5.32
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7