4-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 691209
• 分子式: C16H22F3NO3S
• 平均质量: 365.4109896
• 单一同位素质量: 365.12724923
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)oc(c(c1)CSCCCC)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H22F3NO3S/c1-3-4-7-24-10-12-8-13(23-11(12)2)15(21)20-5-6-22-14(9-20)16(17,18)19/h8,14H,3-7,9-10H2,1-2H3
• InChIKey: HKNPRNAXXIZEOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-2-(trifluoromethyl)morpholine
• 别名: 4-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4185588
• LogD (pH = 7.4): 3.4185588
• Log P: 3.4185588
• 摩尔折射率: 88.0835 cm^3
• 极化性: 32.635277 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.74
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7