{[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)[(4-phenoxyphenyl)methyl]amine

• ChemBase编号: 737913
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(ncc(CN(Cc2ccc(Oc3ccccc3)cc2)C)c1)COC
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-24(15-18-12-22-21(16-25-2)23-13-18)14-17-8-10-20(11-9-17)26-19-6-4-3-5-7-19/h3-13H,14-16H2,1-2H3
• InChIKey: QXWGISYSDRDXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)[(4-phenoxyphenyl)methyl]amine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)[(4-phenoxyphenyl)methyl]amine
• 别名: 1-[2-(methoxymethyl)-5-pyrimidinyl]-N-methyl-N-(4-phenoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4957037
• LogD (pH = 7.4): 3.113644
• Log P: 3.4384665
• 摩尔折射率: 103.1962 cm^3
• 极化性: 39.888645 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.65
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8