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

• ChemBase编号: 402917
• 分子式: C22H29F3N4O2
• 平均质量: 438.4864696
• 单一同位素质量: 438.22426085
• SMILES: n1c(noc1CN(CC1(N2CCOCC2)CCCCC1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(CC1(CCCCC1)N1CCOCC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H29F3N4O2/c1-28(16-21(9-3-2-4-10-21)29-11-13-30-14-12-29)15-19-26-20(27-31-19)17-5-7-18(8-6-17)22(23,24)25/h5-8H,2-4,9-16H2,1H3
• InChIKey: JUZKYRKNOYVPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: N-methyl-1-[1-(4-morpholinyl)cyclohexyl]-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): 1.6556089
• LogD (pH = 7.4): 3.4730859
• Log P: 4.3356004
• 摩尔折射率: 123.926 cm^3
• 极化性: 42.9592 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.68
• LOG S: -2.93
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6