benzyl({[3-(pyrimidin-2-yloxy)phenyl]methyl})(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 634175
• 分子式: C22H20N4OS
• 平均质量: 388.4854
• 单一同位素质量: 388.13578228
• SMILES: n1c(scc1)CN(Cc1cc(Oc2ncccn2)ccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN(Cc1nccs1)Cc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C22H20N4OS/c1-2-6-18(7-3-1)15-26(17-21-23-12-13-28-21)16-19-8-4-9-20(14-19)27-22-24-10-5-11-25-22/h1-14H,15-17H2
• InChIKey: QEEMACYQXOJSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[3-(pyrimidin-2-yloxy)phenyl]methyl})(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: benzyl({[3-(pyrimidin-2-yloxy)phenyl]methyl})(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-phenyl-N-[3-(pyrimidin-2-yloxy)benzyl]-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3010843
• LogD (pH = 7.4): 4.2983828
• Log P: 4.351111
• 摩尔折射率: 111.2124 cm^3
• 极化性: 42.882607 Å^3
• 极化表面积: 51.14 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: 3.4
• LOG S: -3.93
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8