N-benzyl-3-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 531428
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: C(=O)(c1ncccc1O)N(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: Oc1cccnc1C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C17H15N3O2S/c21-14-7-4-8-19-16(14)17(22)20(12-15-18-9-10-23-15)11-13-5-2-1-3-6-13/h1-10,21H,11-12H2
• InChIKey: VGONVKAYLBVXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide
• 别名: N-benzyl-3-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5128427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9624124
• LogD (pH = 7.4): 2.7258725
• Log P: 2.9667563
• 摩尔折射率: 88.1424 cm^3
• 极化性: 33.53499 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.43
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5