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

• ChemBase编号: 410486
• 分子式: C17H16FN3O4
• 平均质量: 345.3250432
• 单一同位素质量: 345.11248423
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C17H16FN3O4/c1-11(14-6-7-25-20-14)21(2)17(22)15-9-24-16(19-15)10-23-13-5-3-4-12(18)8-13/h3-9,11H,10H2,1-2H3
• InChIKey: IDXVDZDQKBOPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-[1-(3-isoxazolyl)ethyl]-N-methyl-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): 2.1209047
• LogD (pH = 7.4): 2.120905
• Log P: 2.120905
• 摩尔折射率: 85.9127 cm^3
• 极化性: 32.183937 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 1.13
• LOG S: -3.52
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6