3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 353705
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(c2ncc[nH]2)CC1)Cl
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CCc1onc(c1)Cl
• InChI: InChI=1S/C14H17ClN4O2/c15-12-9-11(21-18-12)1-2-13(20)19-7-3-10(4-8-19)14-16-5-6-17-14/h5-6,9-10H,1-4,7-8H2,(H,16,17)
• InChIKey: YBBBNPPLIMMKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1548742
• LogD (pH = 7.4): 0.8778832
• Log P: 0.9231301
• 摩尔折射率: 80.1135 cm^3
• 极化性: 29.978125 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.03
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4