2-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 406427
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2c(onc2CC)C)CC1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C20H24N4O2/c1-4-15-17(13(3)26-23-15)20(25)24-10-8-14(9-11-24)19-21-16-7-5-6-12(2)18(16)22-19/h5-7,14H,4,8-11H2,1-3H3,(H,21,22)
• InChIKey: ZYFFIWZSPNDGKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.504244
• LogD (pH = 7.4): 2.8524745
• Log P: 2.8596973
• 摩尔折射率: 100.9285 cm^3
• 极化性: 38.66588 Å^3
• 极化表面积: 75.02 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: 2.0
• LOG S: -3.48
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3