5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(furan-2-yl)pyrimidine

• ChemBase编号: 525087
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(CC(Oc2c(cccc2C)C)C1)Cc1cnc(nc1)c1occc1
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C20H21N3O2/c1-14-5-3-6-15(2)19(14)25-17-12-23(13-17)11-16-9-21-20(22-10-16)18-7-4-8-24-18/h3-10,17H,11-13H2,1-2H3
• InChIKey: FDSIUNVIBNTCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(furan-2-yl)pyrimidine
• IUPAC传统名: 5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(furan-2-yl)pyrimidine
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]methyl}-2-(2-furyl)pyrimidine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.13
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.2155724
• LogD (pH = 7.4): 3.8522153
• Log P: 3.8710814
• 摩尔折射率: 107.4028 cm^3
• 极化性: 37.661053 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4