N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 663620
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N(CCc2c[nH]c3c2cccc3)C2CCCCC2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N(C1CCCCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N3O2/c1-15-13-20(26-23-15)21(25)24(17-7-3-2-4-8-17)12-11-16-14-22-19-10-6-5-9-18(16)19/h5-6,9-10,13-14,17,22H,2-4,7-8,11-12H2,1H3
• InChIKey: HUIPAWLGIXBVCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-1,2-oxazole-5-carboxamide
• 别名: N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-3-methylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 16.155348
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5983207
• LogD (pH = 7.4): 3.5983217
• Log P: 3.5983217
• 摩尔折射率: 102.3091 cm^3
• 极化性: 39.71404 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.09
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5