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

• ChemBase编号: 784105
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H21N3O3/c1-12-7-14(25-21-12)8-13-10-24-11-17(13)20-19(23)16-9-22(2)18-6-4-3-5-15(16)18/h3-7,9,13,17H,8,10-11H2,1-2H3,(H,20,23)/t13-,17+/m1/s1
• InChIKey: ZUMUFHWEWNWYMY-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.230725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5889266
• LogD (pH = 7.4): 1.5889319
• Log P: 1.588932
• 摩尔折射率: 94.8038 cm^3
• 极化性: 36.638325 Å^3
• 极化表面积: 69.29 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.86
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4