4-methoxy-2-[2-(3-methoxyphenoxy)ethyl]pyrimidine

• ChemBase编号: 715748
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: n1c(nccc1OC)CCOc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCCc1nccc(n1)OC
• InChI: InChI=1S/C14H16N2O3/c1-17-11-4-3-5-12(10-11)19-9-7-13-15-8-6-14(16-13)18-2/h3-6,8,10H,7,9H2,1-2H3
• InChIKey: KMLFWUQXTTUMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-[2-(3-methoxyphenoxy)ethyl]pyrimidine
• IUPAC传统名: 4-methoxy-2-[2-(3-methoxyphenoxy)ethyl]pyrimidine
• 别名: 4-methoxy-2-[2-(3-methoxyphenoxy)ethyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4634411
• LogD (pH = 7.4): 2.4677937
• Log P: 2.4678495
• 摩尔折射率: 71.2481 cm^3
• 极化性: 27.461452 Å^3
• 极化表面积: 53.47 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: 2.41
• LOG S: -3.16
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 6