N'-[2-(1H-indol-1-yl)ethyl]-N'-methyl-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide

• ChemBase编号: 470913
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: C(=O)(C(=O)N(CCn1ccc2c1cccc2)C)Nc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C17H18N4O3/c1-12-11-15(19-24-12)18-16(22)17(23)20(2)9-10-21-8-7-13-5-3-4-6-14(13)21/h3-8,11H,9-10H2,1-2H3,(H,18,19,22)
• InChIKey: IDHJJLRPRJPCHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[2-(1H-indol-1-yl)ethyl]-N'-methyl-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• IUPAC传统名: N'-[2-(indol-1-yl)ethyl]-N'-methyl-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-N'-(5-methylisoxazol-3-yl)ethanediamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.62
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.0936756
• LogD (pH = 7.4): 2.0931132
• Log P: 2.093683
• 摩尔折射率: 91.3089 cm^3
• 极化性: 34.48977 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.259572
• 质子受体: 3