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

• ChemBase编号: 770935
• 分子式: C17H18ClFN2O3
• 平均质量: 352.7878232
• 单一同位素质量: 352.09899835
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(Oc2cc(F)ccc2)CC1)Cl
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H18ClFN2O3/c18-16-11-15(24-20-16)4-5-17(22)21-8-6-13(7-9-21)23-14-3-1-2-12(19)10-14/h1-3,10-11,13H,4-9H2
• InChIKey: NDZTXVZMERDAMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4437463
• LogD (pH = 7.4): 2.4437463
• Log P: 2.4437463
• 摩尔折射率: 89.1224 cm^3
• 极化性: 33.535393 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 2.7
• LOG S: -4.08
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5