2-({1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 358888
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H26N4O2/c1-14(2)10-16-12-19(27-24-16)21(26)25-9-5-6-15(13-25)11-20-22-17-7-3-4-8-18(17)23-20/h3-4,7-8,12,14-15H,5-6,9-11,13H2,1-2H3,(H,22,23)
• InChIKey: JKVNDDMVMCIYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-({1-[(3-isobutyl-5-isoxazolyl)carbonyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8297436
• LogD (pH = 7.4): 3.0608253
• Log P: 3.064859
• 摩尔折射率: 104.2628 cm^3
• 极化性: 40.66614 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.59
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5