2-methyl-5-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 480170
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(noc1Cc1cc2nc([nH]c2cc1)C)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H23N5O/c1-12-19-15-4-3-14(9-16(15)20-12)11-18-21-17(22-24-18)10-13-5-7-23(2)8-6-13/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,19,20)
• InChIKey: KYQMVLSKWXWRRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.600481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4019688
• LogD (pH = 7.4): 0.97685605
• Log P: 2.4699383
• 摩尔折射率: 94.1137 cm^3
• 极化性: 36.474724 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.08
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4