5-[5-(1-cyclobutanecarbonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 569642
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1C1CCN(C(=O)C2CCC2)CC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1ccc2c(c1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C19H21N5O2/c25-19(13-2-1-3-13)24-8-6-12(7-9-24)18-22-17(23-26-18)14-4-5-15-16(10-14)21-11-20-15/h4-5,10-13H,1-3,6-9H2,(H,20,21)
• InChIKey: AGJXUPGATZUAIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.507614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2715113
• LogD (pH = 7.4): 2.5215445
• Log P: 2.526299
• 摩尔折射率: 107.4341 cm^3
• 极化性: 38.199394 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.79
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3