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

• ChemBase编号: 517474
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: c1(C(=O)N[C@@H](COCc2ccccc2)CO)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: OC[C@@H](NC(=O)c1ccc(o1)CSc1nnc[nH]1)COCc1ccccc1
• InChI: InChI=1S/C18H20N4O4S/c23-8-14(10-25-9-13-4-2-1-3-5-13)21-17(24)16-7-6-15(26-16)11-27-18-19-12-20-22-18/h1-7,12,14,23H,8-11H2,(H,21,24)(H,19,20,22)/t14-/m1/s1
• InChIKey: YMRZKPHFJVKRON-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(1R)-2-(benzyloxy)-1-(hydroxymethyl)ethyl]-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: 3
• LogD (pH = 5.5): 0.7729496
• LogD (pH = 7.4): 0.7592259
• Log P: 0.7733058
• 摩尔折射率: 104.1391 cm^3
• 极化性: 38.80892 Å^3
• 极化表面积: 113.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.49
• LOG S: -2.45
• 极化表面积: 113.27 Å^2
• 可自由旋转的化学键: 10