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

• ChemBase编号: 830272
• 分子式: C19H15N3O2
• 平均质量: 317.3413
• 单一同位素质量: 317.11642674
• SMILES: c1(C(=O)Nc2c3c([nH]c2)cccc3)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1onc(c1C(=O)Nc1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C19H15N3O2/c1-12-17(18(22-24-12)13-7-3-2-4-8-13)19(23)21-16-11-20-15-10-6-5-9-14(15)16/h2-11,20H,1H3,(H,21,23)
• InChIKey: GOZYZADHGZSNTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-(1H-indol-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-1H-indol-3-yl-5-methyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.333515
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.761074
• LogD (pH = 7.4): 3.7610703
• Log P: 3.761075
• 摩尔折射率: 94.0339 cm^3
• 极化性: 36.8922 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.06
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3