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

• ChemBase编号: 657388
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N1(CC(Oc2c(OC)cccc2)C1)Cc1cnc(nc1)c1occc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H19N3O3/c1-23-16-5-2-3-6-17(16)25-15-12-22(13-15)11-14-9-20-19(21-10-14)18-7-4-8-24-18/h2-10,15H,11-13H2,1H3
• InChIKey: VYCUCULPROORFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1958084
• LogD (pH = 7.4): 2.6644883
• Log P: 2.6753833
• 摩尔折射率: 103.7836 cm^3
• 极化性: 36.644424 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.21
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6