2-[(4-fluorophenyl)methyl]-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}morpholine

• ChemBase编号: 660014
• 分子式: C21H26FNO3
• 平均质量: 359.4344432
• 单一同位素质量: 359.18967192
• SMILES: N1(Cc2cc(c(cc2)OC)COC)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FNO3/c1-24-15-18-11-17(5-8-21(18)25-2)13-23-9-10-26-20(14-23)12-16-3-6-19(22)7-4-16/h3-8,11,20H,9-10,12-15H2,1-2H3
• InChIKey: LELRWVOMGSHNEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-fluorophenyl)methyl]-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}morpholine
• IUPAC传统名: 2-[(4-fluorophenyl)methyl]-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}morpholine
• 别名: 2-(4-fluorobenzyl)-4-[4-methoxy-3-(methoxymethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.291059
• LogD (pH = 7.4): 3.5281801
• Log P: 3.6298509
• 摩尔折射率: 100.9597 cm^3
• 极化性: 38.918556 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.48
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5