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

• ChemBase编号: 378341
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: n1c(NC(=O)NCc2c(ccc(c2)OC)OC)snc1C
• Canonical SMILES: COc1ccc(cc1CNC(=O)Nc1snc(n1)C)OC
• InChI: InChI=1S/C13H16N4O3S/c1-8-15-13(21-17-8)16-12(18)14-7-9-6-10(19-2)4-5-11(9)20-3/h4-6H,7H2,1-3H3,(H2,14,15,16,17,18)
• InChIKey: WWKOFCFTNTXDGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.270356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0091922
• LogD (pH = 7.4): 2.0086405
• Log P: 2.0092053
• 摩尔折射率: 81.1528 cm^3
• 极化性: 29.763523 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.25
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5