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

• ChemBase编号: 527576
• 分子式: C16H14F3N5O
• 平均质量: 349.3104696
• 单一同位素质量: 349.11504475
• SMILES: n1c(noc1CN(Cc1ncncc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)Cc1ccncn1
• InChI: InChI=1S/C16H14F3N5O/c1-24(8-13-6-7-20-10-21-13)9-14-22-15(23-25-14)11-2-4-12(5-3-11)16(17,18)19/h2-7,10H,8-9H2,1H3
• InChIKey: KQVCHIPHHQAVDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.803594
• LogD (pH = 7.4): 2.993836
• Log P: 2.9968908
• 摩尔折射率: 96.6833 cm^3
• 极化性: 31.668915 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.39
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5