N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}thiolan-3-amine

• ChemBase编号: 842385
• 分子式: C16H22FNOS
• 平均质量: 295.4153832
• 单一同位素质量: 295.14061355
• SMILES: C1(c2cc(F)ccc2)(CNC2CCSC2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC1CSCC1
• InChI: InChI=1S/C16H22FNOS/c17-14-3-1-2-13(10-14)16(5-7-19-8-6-16)12-18-15-4-9-20-11-15/h1-3,10,15,18H,4-9,11-12H2
• InChIKey: XFJQVOCZSTYRID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}thiolan-3-amine
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}thiolan-3-amine
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}tetrahydrothiophen-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6916061
• LogD (pH = 7.4): 0.10446504
• Log P: 2.5202081
• 摩尔折射率: 82.4381 cm^3
• 极化性: 32.137173 Å^3
• 极化表面积: 21.26 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: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.24
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 4