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

• ChemBase编号: 389967
• 分子式: C18H23F3N4O2
• 平均质量: 384.3960296
• 单一同位素质量: 384.17731066
• SMILES: n1c(noc1CN(CCCN1CCOCC1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)CCCN1CCOCC1
• InChI: InChI=1S/C18H23F3N4O2/c1-24(7-2-8-25-9-11-26-12-10-25)13-16-22-17(23-27-16)14-3-5-15(6-4-14)18(19,20)21/h3-6H,2,7-13H2,1H3
• InChIKey: KOYBPCUAJJKUAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2651073
• LogD (pH = 7.4): 2.3117592
• Log P: 2.906998
• 摩尔折射率: 107.8876 cm^3
• 极化性: 36.369495 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.49
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7