N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-dithiepan-6-amine

• ChemBase编号: 840128
• 分子式: C10H17N3O2S2
• 平均质量: 275.39088
• 单一同位素质量: 275.0762188
• SMILES: n1c(noc1COC)CNC1CSCCSC1
• Canonical SMILES: COCc1onc(n1)CNC1CSCCSC1
• InChI: InChI=1S/C10H17N3O2S2/c1-14-5-10-12-9(13-15-10)4-11-8-6-16-2-3-17-7-8/h8,11H,2-7H2,1H3
• InChIKey: FVINQNWCSOUFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-dithiepan-6-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45795768
• LogD (pH = 7.4): 0.5668993
• Log P: 0.62382036
• 摩尔折射率: 72.6863 cm^3
• 极化性: 27.823816 Å^3
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -0.23
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 5