1-(2,5-dimethoxyphenyl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea

• ChemBase编号: 684467
• 分子式: C13H18N6O3S
• 平均质量: 338.38542
• 单一同位素质量: 338.11610947
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCSc1nnnn1C)OC
• InChI: InChI=1S/C13H18N6O3S/c1-19-13(16-17-18-19)23-7-6-14-12(20)15-10-8-9(21-2)4-5-11(10)22-3/h4-5,8H,6-7H2,1-3H3,(H2,14,15,20)
• InChIKey: HCLWMUGZZBLSRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• 别名: N-(2,5-dimethoxyphenyl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.761127
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0197124
• LogD (pH = 7.4): 1.0196947
• Log P: 1.0197127
• 摩尔折射率: 101.4218 cm^3
• 极化性: 32.826797 Å^3
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.04
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 7