6-methoxy-3-methyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 751320
• 分子式: C16H17N3O4S
• 平均质量: 347.38888
• 单一同位素质量: 347.09397704
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C16H17N3O4S/c1-9-11-5-4-10(21-2)6-12(11)22-15(9)16(20)17-7-14-18-13(8-24-3)19-23-14/h4-6H,7-8H2,1-3H3,(H,17,20)
• InChIKey: ATLYVRRHLIOXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.630214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.217464
• LogD (pH = 7.4): 2.2174637
• Log P: 2.217464
• 摩尔折射率: 91.9164 cm^3
• 极化性: 35.151737 Å^3
• 极化表面积: 90.39 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: 2.36
• LOG S: -3.75
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6