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

• ChemBase编号: 448527
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(nnn[nH]1)c1c(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C17H18N6O3/c1-10-6-12(26-21-10)7-11-8-25-9-15(11)18-17(24)14-5-3-2-4-13(14)16-19-22-23-20-16/h2-6,11,15H,7-9H2,1H3,(H,18,24)(H,19,20,22,23)/t11-,15+/m1/s1
• InChIKey: MEKVKZJSMGTRNN-ABAIWWIYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1341085
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.64188933
• LogD (pH = 7.4): -1.0554005
• Log P: 0.54705405
• 摩尔折射率: 106.1828 cm^3
• 极化性: 35.084415 Å^3
• 极化表面积: 118.82 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: 7
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.04
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 5