[1-(2-methoxyphenoxy)propan-2-yl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 655133
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(ncc(cn1)CNC(COc1c(OC)cccc1)C)c1cc(ccc1)C
• Canonical SMILES: COc1ccccc1OCC(NCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C22H25N3O2/c1-16-7-6-8-19(11-16)22-24-13-18(14-25-22)12-23-17(2)15-27-21-10-5-4-9-20(21)26-3/h4-11,13-14,17,23H,12,15H2,1-3H3
• InChIKey: MJSOEZZLZLFGKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methoxyphenoxy)propan-2-yl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [1-(2-methoxyphenoxy)propan-2-yl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(2-methoxyphenoxy)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3444034
• LogD (pH = 7.4): 3.0435889
• Log P: 4.234948
• 摩尔折射率: 117.8568 cm^3
• 极化性: 42.285328 Å^3
• 极化表面积: 56.27 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: 1
• Log P: 3.67
• LOG S: -3.97
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 8