3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-(dimethyl-1,2-oxazol-4-yl)urea

• ChemBase编号: 785704
• 分子式: C9H12N6O2S
• 平均质量: 268.29558
• 单一同位素质量: 268.07424465
• SMILES: c1(c(onc1C)C)NC(=O)NCc1sc(nn1)N
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCc1nnc(s1)N
• InChI: InChI=1S/C9H12N6O2S/c1-4-7(5(2)17-15-4)12-9(16)11-3-6-13-14-8(10)18-6/h3H2,1-2H3,(H2,10,14)(H2,11,12,16)
• InChIKey: FVUURBSBFFAASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-(dimethyl-1,2-oxazol-4-yl)urea
• IUPAC传统名: 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-(dimethyl-1,2-oxazol-4-yl)urea
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-N'-(3,5-dimethylisoxazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.776445
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7754453
• LogD (pH = 7.4): -0.7756003
• Log P: -0.7754267
• 摩尔折射率: 69.1221 cm^3
• 极化性: 23.745478 Å^3
• 极化表面积: 118.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.17
• 极化表面积: 118.96 Å^2
• 可自由旋转的化学键: 3