2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]morpholine

• ChemBase编号: 856200
• 分子式: C21H26FNO4
• 平均质量: 375.4338432
• 单一同位素质量: 375.18458654
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCOC(C1)Cc1ccc(cc1)F)OC
• InChI: InChI=1S/C21H26FNO4/c1-24-19-12-21(26-3)20(25-2)11-16(19)13-23-8-9-27-18(14-23)10-15-4-6-17(22)7-5-15/h4-7,11-12,18H,8-10,13-14H2,1-3H3
• InChIKey: HCMLWKUNUTUYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]morpholine
• IUPAC传统名: 2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]morpholine
• 别名: 2-(4-fluorobenzyl)-4-(2,4,5-trimethoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6287901
• LogD (pH = 7.4): 3.4098353
• Log P: 3.4387317
• 摩尔折射率: 102.319 cm^3
• 极化性: 39.600304 Å^3
• 极化表面积: 40.16 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: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.21
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 4