4-[(5-butylthiophen-2-yl)methyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 591081
• 分子式: C14H20F3NOS
• 平均质量: 307.3749096
• 单一同位素质量: 307.12176993
• SMILES: C(C1CN(Cc2sc(cc2)CCCC)CCO1)(F)(F)F
• Canonical SMILES: CCCCc1ccc(s1)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H20F3NOS/c1-2-3-4-11-5-6-12(20-11)9-18-7-8-19-13(10-18)14(15,16)17/h5-6,13H,2-4,7-10H2,1H3
• InChIKey: WDCFJNWTHWLFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-butylthiophen-2-yl)methyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[(5-butylthiophen-2-yl)methyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[(5-butyl-2-thienyl)methyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.905475
• LogD (pH = 7.4): 4.58215
• Log P: 4.6034536
• 摩尔折射率: 74.4677 cm^3
• 极化性: 28.09345 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.87
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 6