N-[(3S,4R)-4-methoxyoxolan-3-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 685259
• 分子式: C13H16N4O4S
• 平均质量: 324.35554
• 单一同位素质量: 324.08922601
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OC)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CO[C@H]1COC[C@@H]1NC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C13H16N4O4S/c1-19-11-5-20-4-9(11)16-12(18)10-3-2-8(21-10)6-22-13-14-7-15-17-13/h2-3,7,9,11H,4-6H2,1H3,(H,16,18)(H,14,15,17)/t9-,11-/m0/s1
• InChIKey: QAQBYAODVFQFPU-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-methoxyoxolan-3-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-methoxyoxolan-3-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4201549
• LogD (pH = 7.4): -0.43387857
• Log P: -0.41979873
• 摩尔折射率: 81.9789 cm^3
• 极化性: 30.498358 Å^3
• 极化表面积: 102.27 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: 6
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.47
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 6