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

• ChemBase编号: 585222
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(C(=O)N(Cc2c(ncs2)C)Cc2ccccc2)c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-13-8-9-16(18(23)21-13)19(24)22(10-15-6-4-3-5-7-15)11-17-14(2)20-12-25-17/h3-9,12H,10-11H2,1-2H3,(H,21,23)
• InChIKey: FGFGSUBWZDODNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8178959
• LogD (pH = 7.4): 1.8179615
• Log P: 1.8181359
• 摩尔折射率: 100.3635 cm^3
• 极化性: 37.23777 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: 1.1
• LOG S: -2.72
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5