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

• ChemBase编号: 387683
• 分子式: C20H27F3N4O
• 平均质量: 396.4497896
• 单一同位素质量: 396.21369616
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CC(CN1CCCC1)C)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CC(CN1CCCC1)C
• InChI: InChI=1S/C20H27F3N4O/c1-15(13-27-8-3-4-9-27)12-26(2)14-19-24-18(25-28-19)11-16-6-5-7-17(10-16)20(21,22)23/h5-7,10,15H,3-4,8-9,11-14H2,1-2H3
• InChIKey: FOXBLQHUFHHAJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.00605961
• LogD (pH = 7.4): 1.3913504
• Log P: 4.0189633
• 摩尔折射率: 104.7057 cm^3
• 极化性: 38.551735 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.06
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8