3,6-dimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 535029
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C16H17N3O2S/c1-9-4-5-12-10(2)15(21-13(12)8-9)16(20)17-7-6-14-19-18-11(3)22-14/h4-5,8H,6-7H2,1-3H3,(H,17,20)
• InChIKey: JWAYJFIUADWKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.085076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0862896
• LogD (pH = 7.4): 2.0862925
• Log P: 2.0862925
• 摩尔折射率: 87.245 cm^3
• 极化性: 33.03149 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.85
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4