4-[(2-butoxy-3-methoxyphenyl)methyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 728926
• 分子式: C17H24F3NO3
• 平均质量: 347.3725696
• 单一同位素质量: 347.17082829
• SMILES: C(C1CN(Cc2c(c(OC)ccc2)OCCCC)CCO1)(F)(F)F
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H24F3NO3/c1-3-4-9-24-16-13(6-5-7-14(16)22-2)11-21-8-10-23-15(12-21)17(18,19)20/h5-7,15H,3-4,8-12H2,1-2H3
• InChIKey: DEDHUMJVNBLOAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butoxy-3-methoxyphenyl)methyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[(2-butoxy-3-methoxyphenyl)methyl]-2-(trifluoromethyl)morpholine
• 别名: 4-(2-butoxy-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): 3.5266619
• LogD (pH = 7.4): 3.7165148
• Log P: 3.7195618
• 摩尔折射率: 85.5955 cm^3
• 极化性: 32.683506 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.82
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 8