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

• ChemBase编号: 751514
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(ncc(s1)CNC(=O)c1cc(=O)[nH]c(c1)CC)c1ccccc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c1-2-14-8-13(9-16(22)21-14)17(23)19-10-15-11-20-18(24-15)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,19,23)(H,21,22)
• InChIKey: WPJRMKZKCITJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1334898
• LogD (pH = 7.4): 2.1336055
• Log P: 2.13372
• 摩尔折射率: 105.8132 cm^3
• 极化性: 36.15783 Å^3
• 极化表面积: 71.09 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: 2.29
• LOG S: -3.63
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5