1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 760787
• 分子式: C11H14N4O2S2
• 平均质量: 298.38446
• 单一同位素质量: 298.05581771
• SMILES: c1(NC(=O)NCC(Cc2sccc2)CO)snnc1
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Nc1cnns1
• InChI: InChI=1S/C11H14N4O2S2/c16-7-8(4-9-2-1-3-18-9)5-12-11(17)14-10-6-13-15-19-10/h1-3,6,8,16H,4-5,7H2,(H2,12,14,17)
• InChIKey: HDVVVGMRXBFCMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(1,2,3-thiadiazol-5-yl)urea
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-N'-1,2,3-thiadiazol-5-ylurea

理论计算性质

JChem

• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.538529
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1962171
• LogD (pH = 7.4): 1.1932675
• Log P: 1.1962556
• 摩尔折射率: 75.2663 cm^3
• 极化性: 27.828878 Å^3

Provided by Chembridge

• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 1.29
• LOG S: -2.48