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

• ChemBase编号: 701432
• 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)cc(=O)n(cc1)C
• Canonical SMILES: O=C(c1ccn(c(=O)c1)C)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-14-17(25-13-20-14)12-22(11-15-6-4-3-5-7-15)19(24)16-8-9-21(2)18(23)10-16/h3-10,13H,11-12H2,1-2H3
• InChIKey: NADCDPMVMDRNLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6873119
• LogD (pH = 7.4): 1.687547
• Log P: 1.68755
• 摩尔折射率: 99.366 cm^3
• 极化性: 37.23777 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.89
• LOG S: -2.54
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5