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

• ChemBase编号: 739828
• 分子式: C16H22F3NO3
• 平均质量: 333.3459896
• 单一同位素质量: 333.15517823
• SMILES: C(C1CN(Cc2cc(c(OC(C)C)cc2)OC)CCO1)(F)(F)F
• Canonical SMILES: COc1cc(ccc1OC(C)C)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H22F3NO3/c1-11(2)23-13-5-4-12(8-14(13)21-3)9-20-6-7-22-15(10-20)16(17,18)19/h4-5,8,11,15H,6-7,9-10H2,1-3H3
• InChIKey: MEZPZRWZIKAOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[(4-isopropoxy-3-methoxyphenyl)methyl]-2-(trifluoromethyl)morpholine
• 别名: 4-(4-isopropoxy-3-methoxybenzyl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.916454
• LogD (pH = 7.4): 3.1647527
• Log P: 3.169046
• 摩尔折射率: 80.8893 cm^3
• 极化性: 30.865267 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.1
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6