5-methoxy-4-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 781143
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: c1(ncc(s1)CNC(=O)c1cc(=O)c(c[nH]1)OC)c1ccccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C17H15N3O3S/c1-23-15-10-18-13(7-14(15)21)16(22)19-8-12-9-20-17(24-12)11-5-3-2-4-6-11/h2-7,9-10H,8H2,1H3,(H,18,21)(H,19,22)
• InChIKey: AIRBUTRRJJJVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.281383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7242934
• LogD (pH = 7.4): 1.7191896
• Log P: 1.7245902
• 摩尔折射率: 103.0659 cm^3
• 极化性: 35.027424 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.38
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5