N-[2-(1H-indol-3-yl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 74577
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: n1c(c2ccccc2)c(c(o1)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O2/c1-14-19(20(24-26-14)15-7-3-2-4-8-15)21(25)22-12-11-16-13-23-18-10-6-5-9-17(16)18/h2-10,13,23H,11-12H2,1H3,(H,22,25)
• InChIKey: PYUCKKYNWRPHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-(2-indol-3-ylethyl)(5-methyl-3-phenylisoxazol-4-yl)formamide

登记号

• MDL号: MFCD00170455
• PubChem SID: 162039496
• PubChem CID: 2060921

理论计算性质

• Acid pKa: 13.854089
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.75664
• LogD (pH = 7.4): 3.7566407
• Log P: 3.756641
• 摩尔折射率: 101.8431 cm^3
• 极化性: 40.389942 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true