4-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-phenylpropyl)morpholine

• ChemBase编号: 359343
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(Cc2cnc(nc2)CC)CC(OCC1)CCCc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-2-20-21-13-18(14-22-20)15-23-11-12-24-19(16-23)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,13-14,19H,2,6,9-12,15-16H2,1H3
• InChIKey: PTZJPFUOVOGDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-phenylpropyl)morpholine
• IUPAC传统名: 4-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-phenylpropyl)morpholine
• 别名: 4-[(2-ethyl-5-pyrimidinyl)methyl]-2-(3-phenylpropyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.861199
• LogD (pH = 7.4): 3.7094846
• Log P: 3.7444112
• 摩尔折射率: 97.8306 cm^3
• 极化性: 37.896664 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.5
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6