4-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]morpholine

• ChemBase编号: 763170
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: N1(Cc2cc(c(cc2)OC)F)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C20H24FNO3/c1-23-17-6-3-15(4-7-17)11-18-14-22(9-10-25-18)13-16-5-8-20(24-2)19(21)12-16/h3-8,12,18H,9-11,13-14H2,1-2H3
• InChIKey: VXXJQRDPQNGAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]morpholine
• 别名: 4-(3-fluoro-4-methoxybenzyl)-2-(4-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.626891
• LogD (pH = 7.4): 3.5530245
• Log P: 3.596403
• 摩尔折射率: 95.8558 cm^3
• 极化性: 37.068863 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: 3.9
• LOG S: -2.81
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4