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

• ChemBase编号: 389205
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C16H17N3O3S/c1-9-4-5-11-10(2)15(21-12(11)6-9)16(20)17-7-14-18-13(8-23-3)19-22-14/h4-6H,7-8H2,1-3H3,(H,17,20)
• InChIKey: JCEOJNKSWPRAIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.605217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9133549
• LogD (pH = 7.4): 2.9133549
• Log P: 2.9133549
• 摩尔折射率: 90.4944 cm^3
• 极化性: 34.374516 Å^3
• 极化表面积: 81.16 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: 2.97
• LOG S: -4.15
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5