N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 550846
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: n1c(scc1CC(=O)N[C@H](c1ncccc1C)C)c1ccccc1
• Canonical SMILES: O=C(N[C@H](c1ncccc1C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3OS/c1-13-7-6-10-20-18(13)14(2)21-17(23)11-16-12-24-19(22-16)15-8-4-3-5-9-15/h3-10,12,14H,11H2,1-2H3,(H,21,23)/t14-/m0/s1
• InChIKey: KKIWLOHDVSXJCE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.398953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7194712
• LogD (pH = 7.4): 3.7669559
• Log P: 3.767599
• 摩尔折射率: 105.4911 cm^3
• 极化性: 37.408817 Å^3
• 极化表面积: 54.88 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: 2.42
• LOG S: -2.43
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5