5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 723940
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: N1(CC(C1)Oc1cc(OC)ccc1)Cc1cnc(c2sccc2)nc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H19N3O2S/c1-23-15-4-2-5-16(8-15)24-17-12-22(13-17)11-14-9-20-19(21-10-14)18-6-3-7-25-18/h2-10,17H,11-13H2,1H3
• InChIKey: PDCIALQMMSFUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{[3-(3-methoxyphenoxy)-1-azetidinyl]methyl}-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6392322
• LogD (pH = 7.4): 3.2424088
• Log P: 3.259418
• 摩尔折射率: 108.2826 cm^3
• 极化性: 38.43448 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.99
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6