4-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 398943
• 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(cc(o1)COc1ccccc1)C
• Canonical SMILES: Cc1cc(oc1C(=O)N1CCOC(C1)C(F)(F)F)COc1ccccc1
• InChI: InChI=1S/C18H18F3NO4/c1-12-9-14(11-25-13-5-3-2-4-6-13)26-16(12)17(23)22-7-8-24-15(10-22)18(19,20)21/h2-6,9,15H,7-8,10-11H2,1H3
• InChIKey: BQZNTYGHFSDFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[3-methyl-5-(phenoxymethyl)-2-furoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.128072
• LogD (pH = 7.4): 3.128072
• Log P: 3.128072
• 摩尔折射率: 87.51 cm^3
• 极化性: 32.48974 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: 3.0
• LOG S: -4.46
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 5