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

• ChemBase编号: 676631
• 分子式: C15H24N8OS2
• 平均质量: 396.53406
• 单一同位素质量: 396.15144943
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCSc1sc(nn1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H24N8OS2/c1-12-17-19-15(26-12)25-9-6-16-14(24)11-23-13(18-20-21-23)10-22-7-4-2-3-5-8-22/h2-11H2,1H3,(H,16,24)
• InChIKey: SAXTVMHJJHWRLE-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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.523496
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9038221
• LogD (pH = 7.4): 0.23250009
• Log P: 0.30953988
• 摩尔折射率: 117.2471 cm^3
• 极化性: 39.11055 Å^3
• 极化表面积: 101.72 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: 8
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.02
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 8