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

• ChemBase编号: 336719
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(CC(C1)Oc1cc(OC)ccc1)Cc1cnc(nc1)CCOC
• Canonical SMILES: COCCc1ncc(cn1)CN1CC(C1)Oc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O3/c1-22-7-6-18-19-9-14(10-20-18)11-21-12-17(13-21)24-16-5-3-4-15(8-16)23-2/h3-5,8-10,17H,6-7,11-13H2,1-2H3
• InChIKey: LJBJNMURPULLAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.334823
• LogD (pH = 7.4): 1.7293787
• Log P: 1.7376581
• 摩尔折射率: 91.7588 cm^3
• 极化性: 35.62984 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.14
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 8