3-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 682161
• 分子式: C17H16N6O2S2
• 平均质量: 400.47794
• 单一同位素质量: 400.07761578
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Nc1sc(nn1)c1sccc1)C
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H16N6O2S2/c1-22-11-6-5-10(8-12(11)23(2)17(22)25)9-18-15(24)19-16-21-20-14(27-16)13-4-3-7-26-13/h3-8H,9H2,1-2H3,(H2,18,19,21,24)
• InChIKey: PWZKPVLFTAKIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 3-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.27896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3489296
• LogD (pH = 7.4): 2.3483915
• Log P: 2.3489366
• 摩尔折射率: 116.0716 cm^3
• 极化性: 39.02269 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: 2.78
• LOG S: -4.49
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 4