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

• ChemBase编号: 619039
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: c1(C(=O)N(CCn2ccc3c2cccc3)C)nocc1
• Canonical SMILES: CN(C(=O)c1nocc1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C15H15N3O2/c1-17(15(19)13-7-11-20-16-13)9-10-18-8-6-12-4-2-3-5-14(12)18/h2-8,11H,9-10H2,1H3
• InChIKey: KTABIGHZEJELKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.145793
• LogD (pH = 7.4): 2.145793
• Log P: 2.145793
• 摩尔折射率: 76.072 cm^3
• 极化性: 29.469183 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 0.77
• LOG S: -1.82
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4