N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenyl-3-(pyridin-2-yl)propanamide

• ChemBase编号: 560692
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: n1c(csc1C)CNC(=O)CC(c1ncccc1)c1ccccc1
• Canonical SMILES: Cc1scc(n1)CNC(=O)CC(c1ccccn1)c1ccccc1
• InChI: InChI=1S/C19H19N3OS/c1-14-22-16(13-24-14)12-21-19(23)11-17(15-7-3-2-4-8-15)18-9-5-6-10-20-18/h2-10,13,17H,11-12H2,1H3,(H,21,23)
• InChIKey: PWFYOTKBMSWFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenyl-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenyl-3-(pyridin-2-yl)propanamide
• 别名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenyl-3-pyridin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.997332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3761365
• LogD (pH = 7.4): 2.3929145
• Log P: 2.3931324
• 摩尔折射率: 94.5138 cm^3
• 极化性: 36.71819 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.9
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6