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

• ChemBase编号: 639324
• 分子式: C22H23F3N4O2
• 平均质量: 432.4388296
• 单一同位素质量: 432.17731066
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN(Cc1ccccn1)CC1CCCO1)(F)F
• InChI: InChI=1S/C22H23F3N4O2/c23-22(24,25)17-6-3-5-16(11-17)12-20-27-21(31-28-20)15-29(14-19-8-4-10-30-19)13-18-7-1-2-9-26-18/h1-3,5-7,9,11,19H,4,8,10,12-15H2
• InChIKey: YDUCPSMTZJRVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)(pyridin-2-ylmethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: (oxolan-2-ylmethyl)(pyridin-2-ylmethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: (2-pyridinylmethyl)(tetrahydro-2-furanylmethyl)({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)amine

理论计算性质

Provided by Chembridge

• LOG S: -4.11
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 3.18

JChem

• 摩尔折射率: 110.052 cm^3
• 极化性: 40.932865 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9081542
• LogD (pH = 7.4): 4.05413
• Log P: 4.056347