3-(3-methoxyphenoxy)-1-{[3-(methylsulfanyl)phenyl]methyl}azetidine

• ChemBase编号: 754713
• 分子式: C18H21NO2S
• 平均质量: 315.42984
• 单一同位素质量: 315.12929992
• SMILES: N1(CC(C1)Oc1cc(OC)ccc1)Cc1cc(SC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1cccc(c1)SC
• InChI: InChI=1S/C18H21NO2S/c1-20-15-6-4-7-16(10-15)21-17-12-19(13-17)11-14-5-3-8-18(9-14)22-2/h3-10,17H,11-13H2,1-2H3
• InChIKey: SJZWKKSUJKPELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxy)-1-{[3-(methylsulfanyl)phenyl]methyl}azetidine
• IUPAC传统名: 3-(3-methoxyphenoxy)-1-{[3-(methylsulfanyl)phenyl]methyl}azetidine
• 别名: 3-(3-methoxyphenoxy)-1-[3-(methylthio)benzyl]azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9742126
• LogD (pH = 7.4): 3.8768287
• Log P: 3.9174802
• 摩尔折射率: 92.0762 cm^3
• 极化性: 36.17482 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: 3.39
• LOG S: -3.39
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6