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

• ChemBase编号: 592363
• 分子式: C10H16N4O2S
• 平均质量: 256.32464
• 单一同位素质量: 256.09939677
• SMILES: n1c(NC(=O)N(C2CCOCC2)C)snc1C
• Canonical SMILES: CN(C(=O)Nc1snc(n1)C)C1CCOCC1
• InChI: InChI=1S/C10H16N4O2S/c1-7-11-9(17-13-7)12-10(15)14(2)8-3-5-16-6-4-8/h8H,3-6H2,1-2H3,(H,11,12,13,15)
• InChIKey: WUFHFDRLWAHPKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.235182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82533574
• LogD (pH = 7.4): 0.8247371
• Log P: 0.8253494
• 摩尔折射率: 66.986 cm^3
• 极化性: 24.33571 Å^3
• 极化表面积: 67.35 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: 1
• Log P: -0.16
• LOG S: -2.24
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2