N-(2,3-dihydro-1H-inden-2-yl)-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 665894
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H17FN2O3/c21-15-6-3-7-17(10-15)25-12-19-23-18(11-26-19)20(24)22-16-8-13-4-1-2-5-14(13)9-16/h1-7,10-11,16H,8-9,12H2,(H,22,24)
• InChIKey: ASDJSLXDSKHMOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.328491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2707639
• LogD (pH = 7.4): 3.2707596
• Log P: 3.270764
• 摩尔折射率: 93.3371 cm^3
• 极化性: 35.340652 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.43
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5