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

• ChemBase编号: 532674
• 分子式: C19H28N6OS
• 平均质量: 388.53022
• 单一同位素质量: 388.20453055
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCSc1ccc(cc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C19H28N6OS/c1-16-6-8-17(9-7-16)27-13-10-20-19(26)15-25-18(21-22-23-25)14-24-11-4-2-3-5-12-24/h6-9H,2-5,10-15H2,1H3,(H,20,26)
• InChIKey: MFDYCUCZPZFQCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.235845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0272409
• LogD (pH = 7.4): 2.1635606
• Log P: 2.2406003
• 摩尔折射率: 123.0431 cm^3
• 极化性: 42.060017 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.54
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8