4-methoxy-6-[2-(3-methoxyphenoxy)ethyl]pyrimidine

• ChemBase编号: 491131
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: n1c(cc(nc1)CCOc1cc(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1)OCCc1ncnc(c1)OC
• InChI: InChI=1S/C14H16N2O3/c1-17-12-4-3-5-13(9-12)19-7-6-11-8-14(18-2)16-10-15-11/h3-5,8-10H,6-7H2,1-2H3
• InChIKey: LWWVRQARRQWEMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[2-(3-methoxyphenoxy)ethyl]pyrimidine
• IUPAC传统名: 4-methoxy-6-[2-(3-methoxyphenoxy)ethyl]pyrimidine
• 别名: 4-methoxy-6-[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): 2.2120452
• LogD (pH = 7.4): 2.2141106
• Log P: 2.2141368
• 摩尔折射率: 71.2152 cm^3
• 极化性: 27.459888 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: 2.08
• LOG S: -2.88
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 6