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

• ChemBase编号: 479635
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20N4O2/c24-19(16-17(12-7-8-12)25-11-20-16)23-9-3-4-13(10-23)18-21-14-5-1-2-6-15(14)22-18/h1-2,5-6,11-13H,3-4,7-10H2,(H,21,22)
• InChIKey: NRAJMBPWFQZNJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.858665
• LogD (pH = 7.4): 2.0539963
• Log P: 2.057243
• 摩尔折射率: 92.6037 cm^3
• 极化性: 36.254433 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: 1.23
• LOG S: -2.7
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3