2,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)-1H-indole-7-carboxamide

• ChemBase编号: 497781
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCc1nocc1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)NCc1ccon1
• InChI: InChI=1S/C15H15N3O2/c1-9-10(2)17-14-12(9)4-3-5-13(14)15(19)16-8-11-6-7-20-18-11/h3-7,17H,8H2,1-2H3,(H,16,19)
• InChIKey: NRFRODAGTWWTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)-1H-indole-7-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)-1H-indole-7-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.695961
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.029797
• LogD (pH = 7.4): 2.0297973
• Log P: 2.0297973
• 摩尔折射率: 76.8429 cm^3
• 极化性: 29.304853 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.57
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3