N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 566102
• 分子式: C20H17FN2O5
• 平均质量: 384.3577832
• 单一同位素质量: 384.11214987
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H17FN2O5/c21-14-5-1-2-6-16(14)26-12-19-23-15(11-27-19)20(24)22-9-13-10-25-17-7-3-4-8-18(17)28-13/h1-8,11,13H,9-10,12H2,(H,22,24)
• InChIKey: CMJGHTKIRDHVMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5325944
• LogD (pH = 7.4): 2.5325882
• Log P: 2.5325947
• 摩尔折射率: 95.7063 cm^3
• 极化性: 36.782368 Å^3
• 极化表面积: 82.82 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: 1
• Log P: 3.32
• LOG S: -5.12
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6