2-(3-fluorophenoxymethyl)-N-methyl-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 767580
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CCN1CCCCC1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(CCN1CCCCC1)C
• InChI: InChI=1S/C19H24FN3O3/c1-22(10-11-23-8-3-2-4-9-23)19(24)17-13-26-18(21-17)14-25-16-7-5-6-15(20)12-16/h5-7,12-13H,2-4,8-11,14H2,1H3
• InChIKey: PMLSIIOCGVPEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-[2-(1-piperidinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24461424
• LogD (pH = 7.4): 1.522514
• Log P: 2.250661
• 摩尔折射率: 96.0475 cm^3
• 极化性: 36.50159 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -1.02
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7