5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1-methyl-1H-indol-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 500325
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(cn(c2c1cccc2)C)C(NC(=O)c1noc(c1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NC(c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C21H26N4O3/c1-14(18-13-24(2)20-6-4-3-5-17(18)20)22-21(27)19-11-16(28-23-19)12-25-9-7-15(26)8-10-25/h3-6,11,13-15,26H,7-10,12H2,1-2H3,(H,22,27)
• InChIKey: LGERYTHRRDGUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1-methyl-1H-indol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1-methylindol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1-methyl-1H-indol-3-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.27771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.05665221
• LogD (pH = 7.4): 1.3287925
• Log P: 1.4409016
• 摩尔折射率: 108.2622 cm^3
• 极化性: 41.8511 Å^3
• 极化表面积: 83.53 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: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.44
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 5