2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 433029
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2c(onc2C)C)CCCC1
• Canonical SMILES: Cc1noc(c1CN1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H22N4O/c1-12-14(13(2)23-21-12)11-22-10-6-5-9-17(22)18-19-15-7-3-4-8-16(15)20-18/h3-4,7-8,17H,5-6,9-11H2,1-2H3,(H,19,20)
• InChIKey: RHVONDIVKDWGOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.400681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2795237
• LogD (pH = 7.4): 2.6192865
• Log P: 2.7563396
• 摩尔折射率: 90.5213 cm^3
• 极化性: 35.59685 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.58
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3