5-{5-[1-(furan-2-ylmethyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 847514
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(noc1C1CCN(Cc2occc2)CC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: c1coc(c1)CN1CCC(CC1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H19N5O2/c1-2-15(25-9-1)11-24-7-5-13(6-8-24)19-22-18(23-26-19)14-3-4-16-17(10-14)21-12-20-16/h1-4,9-10,12-13H,5-8,11H2,(H,20,21)
• InChIKey: CMNQYLDNAADYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[1-(furan-2-ylmethyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{5-[1-(furan-2-ylmethyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• 别名: 5-{5-[1-(2-furylmethyl)-4-piperidinyl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.514684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.086908184
• LogD (pH = 7.4): 2.11703
• Log P: 2.8592227
• 摩尔折射率: 108.1662 cm^3
• 极化性: 38.256535 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.98
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4