N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 463551
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: C(=O)(NC(C(=O)NCc1c(c(c(cn1)C)O)C)(C)C)c1sccc1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C17H21N3O3S/c1-10-8-18-12(11(2)14(10)21)9-19-16(23)17(3,4)20-15(22)13-6-5-7-24-13/h5-8H,9H2,1-4H3,(H,18,21)(H,19,23)(H,20,22)
• InChIKey: JZOWKFITSSVNJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.789879
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1651723
• LogD (pH = 7.4): 2.1680272
• Log P: 2.1682405
• 摩尔折射率: 92.9305 cm^3
• 极化性: 35.126644 Å^3
• 极化表面积: 91.32 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: 3
• Log P: 1.98
• LOG S: -3.42
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5