4-{[3-ethoxy-4-(propan-2-yloxy)phenyl]methyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 865252
• 分子式: C17H24F3NO3
• 平均质量: 347.3725696
• 单一同位素质量: 347.17082829
• SMILES: C(C1CN(Cc2cc(c(OC(C)C)cc2)OCC)CCO1)(F)(F)F
• Canonical SMILES: CCOc1cc(ccc1OC(C)C)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H24F3NO3/c1-4-22-15-9-13(5-6-14(15)24-12(2)3)10-21-7-8-23-16(11-21)17(18,19)20/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3
• InChIKey: NIJIXEVVHVVMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-ethoxy-4-(propan-2-yloxy)phenyl]methyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[(3-ethoxy-4-isopropoxyphenyl)methyl]-2-(trifluoromethyl)morpholine
• 别名: 4-(3-ethoxy-4-isopropoxybenzyl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.274164
• LogD (pH = 7.4): 3.5215807
• Log P: 3.5258539
• 摩尔折射率: 85.6379 cm^3
• 极化性: 32.683006 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.65
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7