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

• ChemBase编号: 540994
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(C(C1CC1)C1CC1)C
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-25(18(13-5-6-13)14-7-8-14)11-17-23-16(24-26-17)10-12-3-2-4-15(9-12)19(20,21)22/h2-4,9,13-14,18H,5-8,10-11H2,1H3
• InChIKey: AHJXTDJOUQEIGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.169089
• LogD (pH = 7.4): 3.945428
• Log P: 4.6560736
• 摩尔折射率: 93.418 cm^3
• 极化性: 34.49242 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.68
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7