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

• ChemBase编号: 502749
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)ccc(c4)C)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C19H22N4O2/c1-3-16-17(20-11-25-16)19(24)23-8-6-13(7-9-23)18-21-14-5-4-12(2)10-15(14)22-18/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,21,22)
• InChIKey: AXLRKGVSGKZCCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.025658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1015284
• LogD (pH = 7.4): 2.5043929
• Log P: 2.5135102
• 摩尔折射率: 95.1295 cm^3
• 极化性: 36.90319 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: 1.77
• LOG S: -5.09
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2