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

• ChemBase编号: 527579
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(nc(o1)CC)C)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(CCn1ccc2c1cccc2)C)C
• InChI: InChI=1S/C18H21N3O2/c1-4-16-19-13(2)17(23-16)18(22)20(3)11-12-21-10-9-14-7-5-6-8-15(14)21/h5-10H,4,11-12H2,1-3H3
• InChIKey: WEPCXSMCZCRSIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2122598
• LogD (pH = 7.4): 2.2122605
• Log P: 2.2122605
• 摩尔折射率: 89.248 cm^3
• 极化性: 34.8379 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 1.49
• LOG S: -2.74
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5