N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5-methyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 674431
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: o1c(nnc1C)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNc1nnc(o1)C)C
• InChI: InChI=1S/C13H20N4O2S/c1-10-15-16-13(18-10)14-6-7-20-9-12-5-4-11(19-12)8-17(2)3/h4-5H,6-9H2,1-3H3,(H,14,16)
• InChIKey: RJXWOQYIRPAIRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5-methyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5-methyl-1,3,4-oxadiazol-2-amine
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-5-methyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.813512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1191268
• LogD (pH = 7.4): -0.34885183
• Log P: 0.41357976
• 摩尔折射率: 83.8442 cm^3
• 极化性: 30.465782 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.32
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 8