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

• ChemBase编号: 425121
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c(nc(o1)C)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1nc(c(o1)C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H17N3O2/c1-10-15(21-11(2)19-10)16(20)17-8-7-12-9-18-14-6-4-3-5-13(12)14/h3-6,9,18H,7-8H2,1-2H3,(H,17,20)
• InChIKey: XUZODMUTIGIEEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.964783
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.275785
• LogD (pH = 7.4): 1.2757858
• Log P: 1.2757859
• 摩尔折射率: 80.1063 cm^3
• 极化性: 31.152271 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.98
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4