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

• ChemBase编号: 426760
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(nonc1C)C(=O)NCC1Oc2c(cc(c3ccc(SC)cc3)cc2)C1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)c1nonc1C
• InChI: InChI=1S/C20H19N3O3S/c1-12-19(23-26-22-12)20(24)21-11-16-10-15-9-14(5-8-18(15)25-16)13-3-6-17(27-2)7-4-13/h3-9,16H,10-11H2,1-2H3,(H,21,24)
• InChIKey: NGVMVWXCZGOXFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.663491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1727753
• LogD (pH = 7.4): 3.1727548
• Log P: 3.1727757
• 摩尔折射率: 106.0503 cm^3
• 极化性: 40.93368 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.88
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4