1-(cyclohexylmethyl)-2-(methoxymethyl)-6-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 481856
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: c1(c(n(c(cc1=O)C)CC1CCCCC1)COC)C(=O)NCc1cscc1
• Canonical SMILES: COCc1c(C(=O)NCc2cscc2)c(=O)cc(n1CC1CCCCC1)C
• InChI: InChI=1S/C21H28N2O3S/c1-15-10-19(24)20(21(25)22-11-17-8-9-27-14-17)18(13-26-2)23(15)12-16-6-4-3-5-7-16/h8-10,14,16H,3-7,11-13H2,1-2H3,(H,22,25)
• InChIKey: DPJQZMYRXBJFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-2-(methoxymethyl)-6-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-2-(methoxymethyl)-6-methyl-4-oxo-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-2-(methoxymethyl)-6-methyl-4-oxo-N-(3-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1581745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2803364
• LogD (pH = 7.4): 3.2803364
• Log P: 3.2803364
• 摩尔折射率: 111.1008 cm^3
• 极化性: 41.46257 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.99
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6