(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)(4,4,4-trifluorobutyl)amine

• ChemBase编号: 525120
• 分子式: C14H20F3NOS
• 平均质量: 307.3749096
• 单一同位素质量: 307.12176993
• SMILES: C(F)(F)(F)CCCN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: FC(CCCN(Cc1cscc1)CC1CCCO1)(F)F
• InChI: InChI=1S/C14H20F3NOS/c15-14(16,17)5-2-6-18(9-12-4-8-20-11-12)10-13-3-1-7-19-13/h4,8,11,13H,1-3,5-7,9-10H2
• InChIKey: VLKUXFMSEDWAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)(thiophen-3-ylmethyl)(4,4,4-trifluorobutyl)amine
• IUPAC传统名: (oxolan-2-ylmethyl)(thiophen-3-ylmethyl)(4,4,4-trifluorobutyl)amine
• 别名: (tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)(4,4,4-trifluorobutyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.475742
• LogD (pH = 7.4): 2.1096952
• Log P: 3.6277342
• 摩尔折射率: 74.6181 cm^3
• 极化性: 28.164045 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.25
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 7