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

• ChemBase编号: 860482
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(cnc2c1cccc2)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cn1cnc2c1cccc2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H20N4O3/c1-12-6-14(25-21-12)7-13-9-24-10-16(13)20-18(23)8-22-11-19-15-4-2-3-5-17(15)22/h2-6,11,13,16H,7-10H2,1H3,(H,20,23)/t13-,16+/m1/s1
• InChIKey: YLJFCSDBSPRYPC-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.310091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32141432
• LogD (pH = 7.4): 0.5914138
• Log P: 0.59682864
• 摩尔折射率: 91.4562 cm^3
• 极化性: 36.04908 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 0.52
• LOG S: -2.13
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5