N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 757938
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: n1(c(=O)cccc1)CC(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Cn1ccccc1=O
• InChI: InChI=1S/C15H18N2O3S/c18-11-12(8-13-4-3-7-21-13)9-16-14(19)10-17-6-2-1-5-15(17)20/h1-7,12,18H,8-11H2,(H,16,19)
• InChIKey: UQPIYCSSMOBEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.049311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47569004
• LogD (pH = 7.4): 0.47569
• Log P: 0.47569004
• 摩尔折射率: 83.0595 cm^3
• 极化性: 31.101524 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.89
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7