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

• ChemBase编号: 371459
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1c(C)cc(n(c1=O)C)C)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C17H23N3O2S/c1-10(2)15-18-13(9-23-15)8-19(5)16(21)14-11(3)7-12(4)20(6)17(14)22/h7,9-10H,8H2,1-6H3
• InChIKey: RJEAHOYYUJRRAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,4,6-tetramethyl-2-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,1,4,6-tetramethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,1,4,6-tetramethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7443547
• LogD (pH = 7.4): 1.7449417
• Log P: 1.7449492
• 摩尔折射率: 93.6739 cm^3
• 极化性: 35.02485 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.06
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4