4-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 744626
• 分子式: C18H18F3NO4
• 平均质量: 369.3350296
• 单一同位素质量: 369.11879272
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C18H18F3NO4/c1-12-2-4-13(5-3-12)26-11-15-14(6-8-24-15)17(23)22-7-9-25-16(10-22)18(19,20)21/h2-6,8,16H,7,9-11H2,1H3
• InChIKey: UVDAWSMIYHVENL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-2-(trifluoromethyl)morpholine
• 别名: 4-{2-[(4-methylphenoxy)methyl]-3-furoyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• LogD (pH = 7.4): 3.208071
• Log P: 3.208071
• 摩尔折射率: 87.6325 cm^3
• 极化性: 32.486893 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.208071

Provided by Chembridge

• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0