methyl[1-(pyrimidin-4-yl)ethyl][(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 413811
• 分子式: C18H18F3N5O
• 平均质量: 377.3636296
• 单一同位素质量: 377.14634488
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N5O/c1-12(15-6-7-22-11-23-15)26(2)10-17-24-16(25-27-17)9-13-4-3-5-14(8-13)18(19,20)21/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: DXBYRBUWLSFUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyrimidin-4-yl)ethyl][(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl[1-(pyrimidin-4-yl)ethyl][(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-1-(4-pyrimidinyl)-N-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.357333
• LogD (pH = 7.4): 3.4823139
• Log P: 3.4841642
• 摩尔折射率: 95.1124 cm^3
• 极化性: 34.595524 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.11
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6