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

• ChemBase编号: 436195
• 分子式: C16H14F3N5O
• 平均质量: 349.3104696
• 单一同位素质量: 349.11504475
• SMILES: n1c(noc1CN(Cc1nccnc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1nccnc1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N5O/c1-24(9-13-8-20-6-7-21-13)10-14-22-15(23-25-14)11-2-4-12(5-3-11)16(17,18)19/h2-8H,9-10H2,1H3
• InChIKey: ITWOVWAUYGOEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyrazin-2-ylmethyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: methyl(pyrazin-2-ylmethyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: N-methyl-1-(2-pyrazinyl)-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): 2.385133
• LogD (pH = 7.4): 2.5406919
• Log P: 2.5430837
• 摩尔折射率: 95.7052 cm^3
• 极化性: 31.665653 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: -2.38
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5