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

• ChemBase编号: 542966
• 分子式: C25H39N3O5
• 平均质量: 461.59426
• 单一同位素质量: 461.28897136
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(O)CCCCC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(O)CCCCC2)c(=O)c(c1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C25H39N3O5/c1-33-15-14-28-16-20(23(30)26-18-25(32)12-8-5-9-13-25)22(29)21(17-28)24(31)27-19-10-6-3-2-4-7-11-19/h16-17,19,32H,2-15,18H2,1H3,(H,26,30)(H,27,31)
• InChIKey: LHFCTWMWIQADEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.270044
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3391216
• LogD (pH = 7.4): 2.3391223
• Log P: 2.3391223
• 摩尔折射率: 126.9533 cm^3
• 极化性: 49.074654 Å^3
• 极化表面积: 107.97 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: 3
• Log P: 1.72
• LOG S: -6.58
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 7