1-[3-(dimethylamino)pyrrolidin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase编号: 584707
• 分子式: C19H23F3N4O2
• 平均质量: 396.4067296
• 单一同位素质量: 396.17731066
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2cc(C(F)(F)F)ccc2)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H23F3N4O2/c1-25(2)15-8-9-26(12-15)18(27)7-6-16-23-24-17(28-16)11-13-4-3-5-14(10-13)19(20,21)22/h3-5,10,15H,6-9,11-12H2,1-2H3
• InChIKey: VQQHUXPBEWPVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)pyrrolidin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(dimethylamino)pyrrolidin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• 别名: N,N-dimethyl-1-(3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanoyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7513839
• LogD (pH = 7.4): -0.081229076
• Log P: 1.345122
• 摩尔折射率: 99.6552 cm^3
• 极化性: 36.512867 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -3.29
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5