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

• ChemBase编号: 503933
• 分子式: C19H25F3N4O2
• 平均质量: 398.4226096
• 单一同位素质量: 398.19296072
• SMILES: n1c(noc1CN(CCCCN1CCOCC1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)CCCCN1CCOCC1
• InChI: InChI=1S/C19H25F3N4O2/c1-25(8-2-3-9-26-10-12-27-13-11-26)14-17-23-18(24-28-17)15-4-6-16(7-5-15)19(20,21)22/h4-7H,2-3,8-14H2,1H3
• InChIKey: XBSQOWWUQJJWID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5075327
• LogD (pH = 7.4): 2.6084216
• Log P: 3.3825417
• 摩尔折射率: 112.5322 cm^3
• 极化性: 38.19225 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -1.94
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8