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

• ChemBase编号: 562954
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H23N3O3/c1-13-7-16(26-22-13)8-15-11-25-12-18(15)21-20(24)9-14-10-23(2)19-6-4-3-5-17(14)19/h3-7,10,15,18H,8-9,11-12H2,1-2H3,(H,21,24)/t15-,18+/m1/s1
• InChIKey: OJNAAYXAUUKKCW-QAPCUYQASA-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-(1-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(1-methylindol-3-yl)acetamide
• 别名: 2-(1-methyl-1H-indol-3-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.105005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.569092
• LogD (pH = 7.4): 1.5690973
• Log P: 1.5690974
• 摩尔折射率: 98.8552 cm^3
• 极化性: 38.684944 Å^3
• 极化表面积: 69.29 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.69
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 5