N3-cyclooctyl-N5-[(2,6-difluoro-3-methylphenyl)methyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 831621
• 分子式: C26H33F2N3O4
• 平均质量: 489.5547264
• 单一同位素质量: 489.24391299
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCc1c(c(ccc1F)C)F)C(=O)NC1CCCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCc2c(F)ccc(c2F)C)c(=O)c(c1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C26H33F2N3O4/c1-17-10-11-22(27)19(23(17)28)14-29-25(33)20-15-31(12-13-35-2)16-21(24(20)32)26(34)30-18-8-6-4-3-5-7-9-18/h10-11,15-16,18H,3-9,12-14H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: WAYFPKHDLNSDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-[(2,6-difluoro-3-methylphenyl)methyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-[(2,6-difluoro-3-methylphenyl)methyl]-1-(2-methoxyethyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-(2,6-difluoro-3-methylbenzyl)-1-(2-methoxyethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.100793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8294828
• LogD (pH = 7.4): 3.8294826
• Log P: 3.8294835
• 摩尔折射率: 129.8438 cm^3
• 极化性: 48.871353 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: 3.01
• LOG S: -7.32
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7