N-cyclopentyl-5-methoxy-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 705454
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)C2CCCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-7-8-14(24-12)11-20(13-5-3-4-6-13)18(22)15-9-16(21)17(23-2)10-19-15/h7-10,13H,3-6,11H2,1-2H3,(H,19,21)
• InChIKey: GBSSPPLJXMACBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-methoxy-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-5-methoxy-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-cyclopentyl-5-methoxy-N-[(5-methyl-2-thienyl)methyl]-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.232634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0456305
• LogD (pH = 7.4): 3.0396738
• Log P: 3.045708
• 摩尔折射率: 96.2279 cm^3
• 极化性: 35.87725 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.39
• LOG S: -2.91
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5