4-(5-methoxyfuran-2-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 511482
• 分子式: C18H18F3NO4
• 平均质量: 369.3350296
• 单一同位素质量: 369.11879272
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(C(F)(F)F)ccc2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3NO4/c1-24-16-6-5-15(26-16)17(23)22-7-8-25-14(11-22)10-12-3-2-4-13(9-12)18(19,20)21/h2-6,9,14H,7-8,10-11H2,1H3
• InChIKey: KYAZZHHGSGYGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methoxyfuran-2-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(5-methoxyfuran-2-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-(5-methoxy-2-furoyl)-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.995354
• LogD (pH = 7.4): 2.995354
• Log P: 2.995354
• 摩尔折射率: 87.1232 cm^3
• 极化性: 32.5505 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.91
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 3