N,3,5-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 428190
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C17H19N3O2/c1-10-5-6-15-13(9-10)11(2)16(18-15)17(21)20(4)12(3)14-7-8-22-19-14/h5-9,12,18H,1-4H3
• InChIKey: IRZGKZXJRLOZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-indole-2-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N,3,5-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.739449
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0560987
• LogD (pH = 7.4): 3.0560987
• Log P: 3.0560987
• 摩尔折射率: 86.0025 cm^3
• 极化性: 32.993107 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 2.48
• LOG S: -3.49
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3