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

• ChemBase编号: 636426
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N4O3/c1-11-6-13(25-22-11)7-12-9-24-10-16(12)21-18(23)8-17-19-14-4-2-3-5-15(14)20-17/h2-6,12,16H,7-10H2,1H3,(H,19,20)(H,21,23)/t12-,16+/m1/s1
• InChIKey: WOXVVRKEROFFRO-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.625107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7442642
• LogD (pH = 7.4): 0.9076497
• Log P: 0.91046244
• 摩尔折射率: 91.2597 cm^3
• 极化性: 36.048634 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.14
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5