4-[(diethylamino)methyl]-5-ethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]furan-2-carboxamide

• ChemBase编号: 674359
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(cc(oc1CC)C(=O)NCc1c(nns1)C)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCc1snnc1C)CC
• InChI: InChI=1S/C16H24N4O2S/c1-5-13-12(10-20(6-2)7-3)8-14(22-13)16(21)17-9-15-11(4)18-19-23-15/h8H,5-7,9-10H2,1-4H3,(H,17,21)
• InChIKey: BDNPXRVVBPYFLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.968918
• 质子受体: 4
• 里宾斯基五规则: true
• 质子供体: 1
• LogD (pH = 5.5): -0.5760529
• LogD (pH = 7.4): 1.1980828
• Log P: 2.0619256
• 摩尔折射率: 93.4238 cm^3
• 极化性: 34.535538 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.37
• 极化表面积: 71.26 Å^2