2-(1H-indol-3-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 716804
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: n1c(cc(o1)CN(C(=O)Cc1c[nH]c2c1cccc2)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cc1c[nH]c2c1cccc2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c1-24(14-17-12-20(23-26-17)15-7-3-2-4-8-15)21(25)11-16-13-22-19-10-6-5-9-18(16)19/h2-10,12-13,22H,11,14H2,1H3
• InChIKey: AIIYOOBUYXJYLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(1H-indol-3-yl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3922606
• LogD (pH = 7.4): 3.392261
• Log P: 3.392261
• 摩尔折射率: 100.764 cm^3
• 极化性: 40.68384 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.56
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5