N-[(1S)-2-hydroxy-1-phenylethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 436787
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1(C(=O)N[C@@H](c2ccccc2)CO)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C16H16N4O3S/c21-8-13(11-4-2-1-3-5-11)19-15(22)14-7-6-12(23-14)9-24-16-17-10-18-20-16/h1-7,10,13,21H,8-9H2,(H,19,22)(H,17,18,20)/t13-/m1/s1
• InChIKey: VWDSEILYKUYJEL-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-2-hydroxy-1-phenylethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1S)-2-hydroxy-1-phenylethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(1S)-2-hydroxy-1-phenylethyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834154
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.81992507
• LogD (pH = 7.4): 0.8062014
• Log P: 0.82028127
• 摩尔折射率: 93.0956 cm^3
• 极化性: 34.418705 Å^3
• 极化表面积: 104.04 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: 5
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.3
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 7