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

• ChemBase编号: 681612
• 分子式: C18H18F3NO3
• 平均质量: 353.3356296
• 单一同位素质量: 353.1238781
• SMILES: C(=O)(c1c(cco1)C)N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1ccoc1C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3NO3/c1-12-5-7-25-16(12)17(23)22-6-8-24-15(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: WAWNMNQFKJTXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylfuran-2-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(3-methylfuran-2-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-(3-methyl-2-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): 3.5771556
• LogD (pH = 7.4): 3.5771556
• Log P: 3.5771556
• 摩尔折射率: 86.4479 cm^3
• 极化性: 31.724937 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: -5.11
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3