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

• ChemBase编号: 735722
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: C1(=O)N(c2cc(NC(=O)NCc3c(nns3)C)ccc2)CCN1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCN(C1=O)C)NCc1snnc1C
• InChI: InChI=1S/C15H18N6O2S/c1-10-13(24-19-18-10)9-16-14(22)17-11-4-3-5-12(8-11)21-7-6-20(2)15(21)23/h3-5,8H,6-7,9H2,1-2H3,(H2,16,17,22)
• InChIKey: FDXLUMJIVYAZOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.240801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7221642
• LogD (pH = 7.4): 0.7221645
• Log P: 0.7221651
• 摩尔折射率: 92.2606 cm^3
• 极化性: 33.694397 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.07
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4