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

• ChemBase编号: 837312
• 分子式: C14H17N3O2S2
• 平均质量: 323.43368
• 单一同位素质量: 323.0762188
• SMILES: s1c(C(=O)NCc2nnc(s2)CC)ccc1C1OCCC1
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C14H17N3O2S2/c1-2-12-16-17-13(21-12)8-15-14(18)11-6-5-10(20-11)9-4-3-7-19-9/h5-6,9H,2-4,7-8H2,1H3,(H,15,18)
• InChIKey: VCHYUOHKUXXMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.552706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8305086
• LogD (pH = 7.4): 1.8305101
• Log P: 1.8305105
• 摩尔折射率: 83.8238 cm^3
• 极化性: 31.21922 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.54
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5