N-methyl-2-oxo-6-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 391479
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)C(C)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H19N3O2S2/c1-11(2)14-7-6-13(16(22)20-14)18(23)21(3)9-12-10-25-17(19-12)15-5-4-8-24-15/h4-8,10-11H,9H2,1-3H3,(H,20,22)
• InChIKey: RCGBZZUYGWGVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-6-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-methyl-2-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-N-methyl-2-oxo-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.6005425
• Log P: 2.6007385
• 摩尔折射率: 111.8402 cm^3
• 极化性: 38.5359 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.693677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.60071

Provided by Chembridge

• Log P: 2.2
• LOG S: -3.8
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1