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

• ChemBase编号: 354681
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C19H23FN2O4/c1-22(8-5-14-6-9-24-10-7-14)19(23)17-12-26-18(21-17)13-25-16-4-2-3-15(20)11-16/h2-4,11-12,14H,5-10,13H2,1H3
• InChIKey: WYSUFBPLFBZYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)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): 2.170052
• LogD (pH = 7.4): 2.170052
• Log P: 2.170052
• 摩尔折射率: 93.8579 cm^3
• 极化性: 35.705452 Å^3
• 极化表面积: 64.8 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: 1.43
• LOG S: -2.37
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7