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

• ChemBase编号: 417257
• 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(CCC1OCCCC1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C19H23FN2O4/c1-22(9-8-15-6-2-3-10-24-15)19(23)17-12-26-18(21-17)13-25-16-7-4-5-14(20)11-16/h4-5,7,11-12,15H,2-3,6,8-10,13H2,1H3
• InChIKey: QJUCYJRQNIVYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-2-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): 2.3047676
• LogD (pH = 7.4): 2.3047676
• Log P: 2.3047676
• 摩尔折射率: 93.6075 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: 2.12
• LOG S: -2.7
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7