2-(4-fluorophenyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}azetidine

• ChemBase编号: 547289
• 分子式: C19H22FNO2
• 平均质量: 315.3818832
• 单一同位素质量: 315.16345717
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H22FNO2/c1-22-13-16-11-14(3-8-19(16)23-2)12-21-10-9-18(21)15-4-6-17(20)7-5-15/h3-8,11,18H,9-10,12-13H2,1-2H3
• InChIKey: QKUGDCXMIWTNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}azetidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}azetidine
• 别名: 2-(4-fluorophenyl)-1-[4-methoxy-3-(methoxymethyl)benzyl]azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7491319
• LogD (pH = 7.4): 3.2368803
• Log P: 3.448125
• 摩尔折射率: 90.0266 cm^3
• 极化性: 34.61407 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.74
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6