3,6-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 836879
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C18H18N4O2S/c1-10-4-5-14-11(2)16(24-15(14)8-10)17(23)19-7-6-13-9-22-18(20-13)25-12(3)21-22/h4-5,8-9H,6-7H2,1-3H3,(H,19,23)
• InChIKey: SFLAOAOCPHNSJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.085497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1256497
• LogD (pH = 7.4): 3.1289608
• Log P: 3.1290033
• 摩尔折射率: 117.6157 cm^3
• 极化性: 36.887737 Å^3
• 极化表面积: 72.43 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: 3.05
• LOG S: -5.5
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4