2-(4-fluorophenoxymethyl)-N-methyl-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 598081
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C18H21FN2O4/c1-21(10-15-4-2-3-9-23-15)18(22)16-11-25-17(20-16)12-24-14-7-5-13(19)6-8-14/h5-8,11,15H,2-4,9-10,12H2,1H3
• InChIKey: LMIZBGRWKSFDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-methyl-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-methyl-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-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): 2.244808
• LogD (pH = 7.4): 2.244808
• Log P: 2.244808
• 摩尔折射率: 88.7421 cm^3
• 极化性: 33.87849 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.42
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6