N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1,4-dithiepan-6-amine

• ChemBase编号: 614845
• 分子式: C17H19FN2OS2
• 平均质量: 350.4739632
• 单一同位素质量: 350.09228346
• SMILES: c1(c(CNC2CSCCSC2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNC1CSCCSC1
• InChI: InChI=1S/C17H19FN2OS2/c18-15-5-1-2-6-16(15)21-17-13(4-3-7-19-17)10-20-14-11-22-8-9-23-12-14/h1-7,14,20H,8-12H2
• InChIKey: SHTLPRTYFJZDNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.73527765
• LogD (pH = 7.4): 2.4229877
• Log P: 3.5049784
• 摩尔折射率: 96.2792 cm^3
• 极化性: 37.378876 Å^3
• 极化表面积: 34.15 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.44
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5