3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(3,4-dimethylphenyl)methyl]urea

• ChemBase编号: 828863
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1cc(c(cc1)C)C
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H22N4OS/c1-10-6-7-12(8-11(10)2)9-17-14(21)18-15-20-19-13(22-15)16(3,4)5/h6-8H,9H2,1-5H3,(H2,17,18,20,21)
• InChIKey: GBGQCJSZLOBPQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.328489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.234293
• LogD (pH = 7.4): 4.233814
• Log P: 4.2342997
• 摩尔折射率: 92.137 cm^3
• 极化性: 33.6866 Å^3

Provided by Chembridge

• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 4.23
• LOG S: -5.14