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

• ChemBase编号: 450371
• 分子式: C13H16ClN5OS
• 平均质量: 325.81704
• 单一同位素质量: 325.07640884
• SMILES: n1n[nH]c(n1)CCCNC(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCCCc1nnn[nH]1)CSCc1ccccc1Cl
• InChI: InChI=1S/C13H16ClN5OS/c14-11-5-2-1-4-10(11)8-21-9-13(20)15-7-3-6-12-16-18-19-17-12/h1-2,4-5H,3,6-9H2,(H,15,20)(H,16,17,18,19)
• InChIKey: ZUXFDUIMWMAFPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4443083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6250086
• LogD (pH = 7.4): 0.017820096
• Log P: 1.6108055
• 摩尔折射率: 86.964 cm^3
• 极化性: 32.23308 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.64
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8