4-{4-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidin-2-yl}morpholine

• ChemBase编号: 696028
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nc(cc(n1)C)c1cc(C(OC)C)ccc1)N1CCOCC1
• Canonical SMILES: COC(c1cccc(c1)c1cc(C)nc(n1)N1CCOCC1)C
• InChI: InChI=1S/C18H23N3O2/c1-13-11-17(16-6-4-5-15(12-16)14(2)22-3)20-18(19-13)21-7-9-23-10-8-21/h4-6,11-12,14H,7-10H2,1-3H3
• InChIKey: KFYUAZVNCXSPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{4-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidin-2-yl}morpholine
• 别名: 4-{4-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidin-2-yl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0406644
• LogD (pH = 7.4): 3.0744145
• Log P: 3.0748625
• 摩尔折射率: 91.513 cm^3
• 极化性: 35.936913 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.03
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4