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

• ChemBase编号: 502363
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: s1c(NC(=O)N(Cc2c(C)cccc2)C)nnc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(s1)NC(=O)N(Cc1ccccc1C)C
• InChI: InChI=1S/C19H20N4OS/c1-13-8-10-15(11-9-13)17-21-22-18(25-17)20-19(24)23(3)12-16-7-5-4-6-14(16)2/h4-11H,12H2,1-3H3,(H,20,22,24)
• InChIKey: JKRWSUYZTRHPMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.276036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5601377
• LogD (pH = 7.4): 4.5595965
• Log P: 4.560145
• 摩尔折射率: 113.9922 cm^3
• 极化性: 38.50692 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.44
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4