[3-(4-fluorophenoxy)propyl][(2-methoxypyrimidin-5-yl)methyl]methylamine

• ChemBase编号: 569128
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(ncc(cn1)CN(CCCOc1ccc(F)cc1)C)OC
• Canonical SMILES: COc1ncc(cn1)CN(CCCOc1ccc(cc1)F)C
• InChI: InChI=1S/C16H20FN3O2/c1-20(12-13-10-18-16(21-2)19-11-13)8-3-9-22-15-6-4-14(17)5-7-15/h4-7,10-11H,3,8-9,12H2,1-2H3
• InChIKey: YPLUFLNSMVGRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-fluorophenoxy)propyl][(2-methoxypyrimidin-5-yl)methyl]methylamine
• IUPAC传统名: [3-(4-fluorophenoxy)propyl][(2-methoxypyrimidin-5-yl)methyl]methylamine
• 别名: 3-(4-fluorophenoxy)-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpropan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.049925584
• LogD (pH = 7.4): 1.7064457
• Log P: 2.3589582
• 摩尔折射率: 83.3082 cm^3
• 极化性: 31.738363 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.12
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8