4-(2,6-dimethoxypyrimidin-4-yl)-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase编号: 454699
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(N2CC(OCC2)Cc2cc(OC)ccc2)cc(nc1OC)OC
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)c1cc(OC)nc(n1)OC
• InChI: InChI=1S/C18H23N3O4/c1-22-14-6-4-5-13(9-14)10-15-12-21(7-8-25-15)16-11-17(23-2)20-18(19-16)24-3/h4-6,9,11,15H,7-8,10,12H2,1-3H3
• InChIKey: AKZQMOARMNQLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethoxypyrimidin-4-yl)-2-[(3-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-(2,6-dimethoxypyrimidin-4-yl)-2-[(3-methoxyphenyl)methyl]morpholine
• 别名: 4-(2,6-dimethoxy-4-pyrimidinyl)-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.399647
• LogD (pH = 7.4): 3.406776
• Log P: 3.4068675
• 摩尔折射率: 95.2258 cm^3
• 极化性: 35.953266 Å^3
• 极化表面积: 65.94 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: 6
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.93
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 3