5-ethyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 378413
• 分子式: C22H22N2O3S
• 平均质量: 394.48668
• 单一同位素质量: 394.13511357
• SMILES: c1(noc(c1)CC)C(=O)NCC1Oc2c(cc(c3ccc(SC)cc3)cc2)C1
• Canonical SMILES: CCc1onc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)SC
• InChI: InChI=1S/C22H22N2O3S/c1-3-17-12-20(24-27-17)22(25)23-13-18-11-16-10-15(6-9-21(16)26-18)14-4-7-19(28-2)8-5-14/h4-10,12,18H,3,11,13H2,1-2H3,(H,23,25)
• InChIKey: YVZPOHCWPGNWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.385075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5391893
• LogD (pH = 7.4): 4.5391855
• Log P: 4.5391893
• 摩尔折射率: 112.2039 cm^3
• 极化性: 43.64537 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -6.95
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4