N3-[(5-chlorothiophen-2-yl)methyl]-1-cyclohexyl-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 567422
• 分子式: C19H22ClN3O3S
• 平均质量: 407.91428
• 单一同位素质量: 407.10704026
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(s1)Cl)C1CCCCC1
• InChI: InChI=1S/C19H22ClN3O3S/c1-21-18(25)14-10-23(12-5-3-2-4-6-12)11-15(17(14)24)19(26)22-9-13-7-8-16(20)27-13/h7-8,10-12H,2-6,9H2,1H3,(H,21,25)(H,22,26)
• InChIKey: PLWBJALEZBZXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(5-chlorothiophen-2-yl)methyl]-1-cyclohexyl-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(5-chlorothiophen-2-yl)methyl]-1-cyclohexyl-N5-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-cyclohexyl-N'-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.217608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.871418
• LogD (pH = 7.4): 2.8714178
• Log P: 2.8714182
• 摩尔折射率: 104.9789 cm^3
• 极化性: 40.29665 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -6.87
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5