5-ethyl-2-[3-(2-methoxyphenoxy)azetidin-1-yl]pyrimidine

• ChemBase编号: 574893
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: N1(c2ncc(cn2)CC)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: CCc1cnc(nc1)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C16H19N3O2/c1-3-12-8-17-16(18-9-12)19-10-13(11-19)21-15-7-5-4-6-14(15)20-2/h4-9,13H,3,10-11H2,1-2H3
• InChIKey: FHVDRYNMNNWVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[3-(2-methoxyphenoxy)azetidin-1-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2-[3-(2-methoxyphenoxy)azetidin-1-yl]pyrimidine
• 别名: 5-ethyl-2-[3-(2-methoxyphenoxy)azetidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1679955
• LogD (pH = 7.4): 3.169161
• Log P: 3.1691759
• 摩尔折射率: 81.4557 cm^3
• 极化性: 30.87031 Å^3
• 极化表面积: 47.48 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.99
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5