3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(oxan-3-yl)urea

• ChemBase编号: 479198
• 分子式: C9H14N4O2S
• 平均质量: 242.29806
• 单一同位素质量: 242.08374671
• SMILES: n1c(NC(=O)NC2COCCC2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NC1CCCOC1
• InChI: InChI=1S/C9H14N4O2S/c1-6-10-9(16-13-6)12-8(14)11-7-3-2-4-15-5-7/h7H,2-5H2,1H3,(H2,10,11,12,13,14)
• InChIKey: PTBHPQZQYUPDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(oxan-3-yl)urea
• IUPAC传统名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(oxan-3-yl)urea
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-(tetrahydro-2H-pyran-3-yl)urea

理论计算性质

JChem

• Acid pKa: 10.268818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9922377
• LogD (pH = 7.4): 0.991684
• Log P: 0.99225074
• 摩尔折射率: 61.8685 cm^3
• 极化性: 22.51675 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.59
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 2