6-fluoro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 570997
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H17FN4O3/c1-9-4-12(25-22-9)5-10-7-24-8-15(10)21-17(23)16-19-13-3-2-11(18)6-14(13)20-16/h2-4,6,10,15H,5,7-8H2,1H3,(H,19,20)(H,21,23)/t10-,15+/m1/s1
• InChIKey: ZEXQZFXVUFSBFA-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3H-1,3-benzodiazole-2-carboxamide
• 别名: 6-fluoro-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.426833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0723131
• LogD (pH = 7.4): 1.0389494
• Log P: 1.072999
• 摩尔折射率: 87.4247 cm^3
• 极化性: 33.730892 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.79
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 4