2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide

• ChemBase编号: 330633
• 分子式: C12H14ClN5OS
• 平均质量: 311.79046
• 单一同位素质量: 311.06075877
• SMILES: c1(nnn[nH]1)C(NC(=O)CSCc1c(Cl)cccc1)C
• Canonical SMILES: O=C(NC(c1nnn[nH]1)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C12H14ClN5OS/c1-8(12-15-17-18-16-12)14-11(19)7-20-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,19)(H,15,16,17,18)
• InChIKey: DYDGNVCXZYZRPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.046302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41433874
• LogD (pH = 7.4): 0.049754493
• Log P: 1.6538959
• 摩尔折射率: 82.0035 cm^3
• 极化性: 30.402058 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.49
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6