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

• ChemBase编号: 397590
• 分子式: C19H18F3N3O
• 平均质量: 361.3609296
• 单一同位素质量: 361.14019687
• SMILES: n1c(noc1CN(CCc1ccccc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C19H18F3N3O/c1-25(12-11-14-5-3-2-4-6-14)13-17-23-18(24-26-17)15-7-9-16(10-8-15)19(20,21)22/h2-10H,11-13H2,1H3
• InChIKey: HKQGRRSITULBRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8947768
• LogD (pH = 7.4): 4.61863
• Log P: 5.1258073
• 摩尔折射率: 105.2962 cm^3
• 极化性: 35.098557 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.53
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6