N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 456108
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C18H22N6O3/c25-18(20-11-14-10-17(27-22-14)16-5-3-9-26-16)15-12-24(23-21-15)8-6-13-4-1-2-7-19-13/h3,5,9-10,12-13,19H,1-2,4,6-8,11H2,(H,20,25)
• InChIKey: QUQGVLRMFYEAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.485911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.348921
• LogD (pH = 7.4): -1.9312868
• Log P: 0.6701722
• 摩尔折射率: 109.2605 cm^3
• 极化性: 38.00046 Å^3
• 极化表面积: 111.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.23
• 极化表面积: 111.01 Å^2
• 可自由旋转的化学键: 7