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

• ChemBase编号: 576328
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(n(c2c(c1)cccc2)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)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C19H21N3O3/c1-12-7-15(25-21-12)8-14-10-24-11-16(14)20-19(23)18-9-13-5-3-4-6-17(13)22(18)2/h3-7,9,14,16H,8,10-11H2,1-2H3,(H,20,23)/t14-,16+/m1/s1
• InChIKey: MVWSNNVLJLCIAZ-ZBFHGGJFSA-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-2-carboxamide
• IUPAC传统名: 1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]indole-2-carboxamide
• 别名: 1-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.965173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5089277
• LogD (pH = 7.4): 1.5089331
• Log P: 1.5089332
• 摩尔折射率: 94.6813 cm^3
• 极化性: 36.638344 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: 1.02
• LOG S: -2.55
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4