4-(2,5-dimethylpyrimidin-4-yl)-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 668180
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)nc(ncc1C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1nc(C)ncc1C
• InChI: InChI=1S/C21H23N3O2/c1-14-12-22-15(2)23-21(14)24-8-9-26-20(13-24)18-5-4-17-11-19(25-3)7-6-16(17)10-18/h4-7,10-12,20H,8-9,13H2,1-3H3
• InChIKey: AKCNIPPUCOYEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylpyrimidin-4-yl)-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-(2,5-dimethylpyrimidin-4-yl)-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-(2,5-dimethylpyrimidin-4-yl)-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5258036
• LogD (pH = 7.4): 4.1622477
• Log P: 4.1820545
• 摩尔折射率: 103.4007 cm^3
• 极化性: 40.155407 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.72
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3