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

• ChemBase编号: 761422
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(NC(=O)N(Cc2ccc(cc2)OC)C)snc1c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Nc1snc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H18N4O2S/c1-22(12-13-8-10-15(24-2)11-9-13)18(23)20-17-19-16(21-25-17)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,19,20,21,23)
• InChIKey: YUTXDXADKFXSTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.217868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.284207
• LogD (pH = 7.4): 4.283579
• Log P: 4.284216
• 摩尔折射率: 110.373 cm^3
• 极化性: 37.5005 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.7
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5