2-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 727640
• 分子式: C17H18N6O4
• 平均质量: 370.36262
• 单一同位素质量: 370.13895309
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc(n2nnnc2)ccc1O
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C17H18N6O4/c1-10-4-13(27-20-10)5-11-7-26-8-15(11)19-17(25)14-6-12(2-3-16(14)24)23-9-18-21-22-23/h2-4,6,9,11,15,24H,5,7-8H2,1H3,(H,19,25)/t11-,15+/m1/s1
• InChIKey: DFRAWOJJLROCNP-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 2-hydroxy-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.643339
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6500375
• LogD (pH = 7.4): 0.62640065
• Log P: 0.65035295
• 摩尔折射率: 97.7364 cm^3
• 极化性: 35.72688 Å^3
• 极化表面积: 128.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.87
• 极化表面积: 128.19 Å^2
• 可自由旋转的化学键: 5