N-(2-hydroxy-2-phenylethyl)-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 783239
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: C(=O)(NC(C(=O)NCC(c1ccccc1)O)(C)C)c1sccc1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCC(c1ccccc1)O
• InChI: InChI=1S/C17H20N2O3S/c1-17(2,19-15(21)14-9-6-10-23-14)16(22)18-11-13(20)12-7-4-3-5-8-12/h3-10,13,20H,11H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: VYIGYSYFOUDTJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.856882
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9508286
• LogD (pH = 7.4): 1.9508284
• Log P: 1.9508287
• 摩尔折射率: 89.5088 cm^3
• 极化性: 34.32239 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 1.71
• LOG S: -3.08
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6