2,5-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)furan-3-carboxamide

• ChemBase编号: 372484
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C14H16N4O2S/c1-8-6-12(9(2)20-8)13(19)15-5-4-11-7-18-14(16-11)21-10(3)17-18/h6-7H,4-5H2,1-3H3,(H,15,19)
• InChIKey: RAVLTZCTEKNFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)furan-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)furan-3-carboxamide
• 别名: 2,5-dimethyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.6011505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5590405
• LogD (pH = 7.4): 1.5623617
• Log P: 1.5624042
• 摩尔折射率: 101.6275 cm^3
• 极化性: 29.462719 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.95
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4