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

• ChemBase编号: 349093
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: n1c(NC(=O)N(Cc2c(OC)cccc2)C)snc1C
• Canonical SMILES: COc1ccccc1CN(C(=O)Nc1snc(n1)C)C
• InChI: InChI=1S/C13H16N4O2S/c1-9-14-12(20-16-9)15-13(18)17(2)8-10-6-4-5-7-11(10)19-3/h4-7H,8H2,1-3H3,(H,14,15,16,18)
• InChIKey: FAVDJVBHFIQJAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.232879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4408627
• LogD (pH = 7.4): 2.440261
• Log P: 2.4408765
• 摩尔折射率: 79.5863 cm^3
• 极化性: 29.042984 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.81
• LOG S: -2.88
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4