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

• ChemBase编号: 445112
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(ncc2c1cccc2)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H20N4O3/c1-12-6-15(25-21-12)7-14-10-24-11-16(14)20-18(23)9-22-17-5-3-2-4-13(17)8-19-22/h2-6,8,14,16H,7,9-11H2,1H3,(H,20,23)/t14-,16+/m1/s1
• InChIKey: PEERXCJPRIDDBU-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.216105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53361577
• LogD (pH = 7.4): 0.5336315
• Log P: 0.5336323
• 摩尔折射率: 102.8801 cm^3
• 极化性: 36.044373 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: 0.79
• LOG S: -2.36
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5