N-(1H-indol-2-ylmethyl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 464035
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: [nH]1c(cc2c1cccc2)CNC(=O)Cc1onc(c1)C
• Canonical SMILES: O=C(Cc1onc(c1)C)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C15H15N3O2/c1-10-6-13(20-18-10)8-15(19)16-9-12-7-11-4-2-3-5-14(11)17-12/h2-7,17H,8-9H2,1H3,(H,16,19)
• InChIKey: SQHOVLDJXWXVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-(1H-indol-2-ylmethyl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-(1H-indol-2-ylmethyl)-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.856396
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1868757
• LogD (pH = 7.4): 1.1868804
• Log P: 1.1868805
• 摩尔折射率: 75.5721 cm^3
• 极化性: 29.592632 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: 0.61
• LOG S: -1.69
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4