1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 601977
• 分子式: C19H18FN3O3S
• 平均质量: 387.4279232
• 单一同位素质量: 387.10529067
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C19H18FN3O3S/c20-13-4-3-5-14(10-13)25-12-17-22-15(11-26-17)19(24)23-8-2-1-6-16(23)18-21-7-9-27-18/h3-5,7,9-11,16H,1-2,6,8,12H2
• InChIKey: UXRUCIZALNWWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.90024
• LogD (pH = 7.4): 2.9004028
• Log P: 2.900405
• 摩尔折射率: 96.9217 cm^3
• 极化性: 36.901054 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5