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

• ChemBase编号: 328222
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: n1c(NC(=O)NCc2c(OC)cccc2)snc1C
• Canonical SMILES: COc1ccccc1CNC(=O)Nc1snc(n1)C
• InChI: InChI=1S/C12H14N4O2S/c1-8-14-12(19-16-8)15-11(17)13-7-9-5-3-4-6-10(9)18-2/h3-6H,7H2,1-2H3,(H2,13,14,15,16,17)
• InChIKey: RCAGPNKNRAJOKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.270359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2052765
• LogD (pH = 7.4): 2.2047248
• Log P: 2.2052896
• 摩尔折射率: 74.6896 cm^3
• 极化性: 27.213997 Å^3
• 极化表面积: 76.14 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: 2.02
• LOG S: -2.95
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4