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

• ChemBase编号: 751813
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCCCc2sc(nn2)N)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnc(o1)C)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H19N7O2S/c1-9-5-6-11(14-22-20-10(2)25-14)8-12(9)19-16(24)18-7-3-4-13-21-23-15(17)26-13/h5-6,8H,3-4,7H2,1-2H3,(H2,17,23)(H2,18,19,24)
• InChIKey: TYNSMVBZFNWKST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.340782
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6974623
• LogD (pH = 7.4): 0.69746596
• Log P: 0.69746643
• 摩尔折射率: 112.9024 cm^3
• 极化性: 36.67197 Å^3
• 极化表面积: 131.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.41
• LOG S: -2.27
• 极化表面积: 131.85 Å^2
• 可自由旋转的化学键: 6