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

• ChemBase编号: 819186
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C20H21N3O2S/c1-13(2)17-10-9-16(18(24)22-17)20(25)23(3)11-15-12-26-19(21-15)14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,22,24)
• InChIKey: YZXMDAALRVNMBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8234801
• LogD (pH = 7.4): 2.8233936
• Log P: 2.8235905
• 摩尔折射率: 114.9503 cm^3
• 极化性: 39.83701 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5