4-(2-methylfuran-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 693864
• 分子式: C18H18F3NO3
• 平均质量: 353.3356296
• 单一同位素质量: 353.1238781
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(C(F)(F)F)ccc2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3NO3/c1-12-16(5-7-24-12)17(23)22-6-8-25-15(11-22)10-13-3-2-4-14(9-13)18(19,20)21/h2-5,7,9,15H,6,8,10-11H2,1H3
• InChIKey: KOAPWAUERHRIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylfuran-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(2-methylfuran-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-(2-methyl-3-furoyl)-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3432944
• LogD (pH = 7.4): 3.3432946
• Log P: 3.3432946
• 摩尔折射率: 86.6789 cm^3
• 极化性: 31.72417 Å^3
• 极化表面积: 42.68 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: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.59
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3