1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 722075
• 分子式: C10H14N6O2S
• 平均质量: 282.32216
• 单一同位素质量: 282.08989472
• SMILES: C(=O)(Nc1snnc1)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1cnns1)Cc1nnc(o1)CC
• InChI: InChI=1S/C10H14N6O2S/c1-3-7-13-14-8(18-7)6-16(4-2)10(17)12-9-5-11-15-19-9/h5H,3-4,6H2,1-2H3,(H,12,17)
• InChIKey: WZALLEZPEGUYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC传统名: 1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,3-thiadiazol-5-yl)urea
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-1,2,3-thiadiazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 9.466118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.038938813
• LogD (pH = 7.4): 0.03545627
• Log P: 0.038984198
• 摩尔折射率: 71.5304 cm^3
• 极化性: 25.497993 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.83
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5