4-{[2-(3-methoxy-6-methylpyridin-2-yl)phenyl]methyl}morpholine

• ChemBase编号: 336051
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(nc(ccc1OC)C)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: COc1ccc(nc1c1ccccc1CN1CCOCC1)C
• InChI: InChI=1S/C18H22N2O2/c1-14-7-8-17(21-2)18(19-14)16-6-4-3-5-15(16)13-20-9-11-22-12-10-20/h3-8H,9-13H2,1-2H3
• InChIKey: VJKMRANFXQPLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxy-6-methylpyridin-2-yl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[2-(3-methoxy-6-methylpyridin-2-yl)phenyl]methyl}morpholine
• 别名: 4-[2-(3-methoxy-6-methylpyridin-2-yl)benzyl]morpholine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0772574
• LogD (pH = 7.4): 2.3686922
• Log P: 2.4852443
• 摩尔折射率: 87.3372 cm^3
• 极化性: 35.39483 Å^3
• 极化表面积: 34.59 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.2
• 极化表面积: 34.59 Å^2