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

• ChemBase编号: 819802
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1oc(c(c1)CN(CC)CC)CC)C
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NC(c1cn2c(n1)scn2)C)CC
• InChI: InChI=1S/C18H25N5O2S/c1-5-15-13(9-22(6-2)7-3)8-16(25-15)17(24)20-12(4)14-10-23-18(21-14)26-11-19-23/h8,10-12H,5-7,9H2,1-4H3,(H,20,24)
• InChIKey: QGTHPOSBFYQSDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.669066
• 摩尔折射率: 124.273 cm^3
• 极化性: 38.462105 Å^3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.148891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.031015996
• LogD (pH = 7.4): 1.8056215

Provided by Chembridge

• Log P: 2.77
• LOG S: -4.3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1