N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1,4-dithiepan-6-amine

• ChemBase编号: 625267
• 分子式: C12H15N5OS2
• 平均质量: 309.4104
• 单一同位素质量: 309.07180213
• SMILES: n1c([nH]nn1)Oc1ccc(NC2CSCCSC2)cc1
• Canonical SMILES: C1CSCC(CS1)Nc1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C12H15N5OS2/c1-3-11(18-12-14-16-17-15-12)4-2-9(1)13-10-7-19-5-6-20-8-10/h1-4,10,13H,5-8H2,(H,14,15,16,17)
• InChIKey: IFWMWTULWXIOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1,4-dithiepan-6-amine
• IUPAC传统名: N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl[4-(1H-tetrazol-5-yloxy)phenyl]amine

理论计算性质

JChem

• Acid pKa: 1.5489296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35924673
• LogD (pH = 7.4): 0.23044345
• Log P: 0.755701
• 摩尔折射率: 86.5859 cm^3
• 极化性: 31.497503 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.81
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 4