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

• ChemBase编号: 429864
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: N1(Cc2c(cc(cc2)F)OC)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1ccc(cc1OC)F
• InChI: InChI=1S/C20H24FNO3/c1-23-18-5-3-4-15(10-18)11-19-14-22(8-9-25-19)13-16-6-7-17(21)12-20(16)24-2/h3-7,10,12,19H,8-9,11,13-14H2,1-2H3
• InChIKey: LYWMRTBAJXFBHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7774124
• LogD (pH = 7.4): 3.5668094
• Log P: 3.596403
• 摩尔折射率: 95.8558 cm^3
• 极化性: 37.06938 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: 4.1
• LOG S: -2.99
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4