3-(3-methoxyphenoxy)-1-(thiophen-3-ylmethyl)azetidine

• ChemBase编号: 823992
• 分子式: C15H17NO2S
• 平均质量: 275.36598
• 单一同位素质量: 275.09799979
• SMILES: N1(Cc2cscc2)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1cscc1
• InChI: InChI=1S/C15H17NO2S/c1-17-13-3-2-4-14(7-13)18-15-9-16(10-15)8-12-5-6-19-11-12/h2-7,11,15H,8-10H2,1H3
• InChIKey: OCCSLJYMBVLTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxy)-1-(thiophen-3-ylmethyl)azetidine
• IUPAC传统名: 3-(3-methoxyphenoxy)-1-(thiophen-3-ylmethyl)azetidine
• 别名: 3-(3-methoxyphenoxy)-1-(3-thienylmethyl)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0435898
• LogD (pH = 7.4): 3.0199175
• Log P: 3.069705
• 摩尔折射率: 76.4231 cm^3
• 极化性: 29.925318 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.4
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5