3-ethyl-5-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 491659
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)NCC(N2CCCCC2)c2cnccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NCC(c1cccnc1)N1CCCCC1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-16-18(14(2)25-22-16)19(24)21-13-17(15-8-7-9-20-12-15)23-10-5-4-6-11-23/h7-9,12,17H,3-6,10-11,13H2,1-2H3,(H,21,24)
• InChIKey: PNHLPQUFXVLURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-5-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-5-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.2961035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08702206
• LogD (pH = 7.4): 1.6282318
• Log P: 1.8791534
• 摩尔折射率: 98.1302 cm^3
• 极化性: 36.9039 Å^3

Provided by Chembridge

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.34