1-[3-(diethylamino)pyrrolidin-1-yl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 731934
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c2nnc(o2)CCC(=O)N2CC(CC2)N(CC)CC)c(oc(c1)C)C
• Canonical SMILES: CCN(C1CCN(C1)C(=O)CCc1nnc(o1)c1cc(oc1C)C)CC
• InChI: InChI=1S/C19H28N4O3/c1-5-22(6-2)15-9-10-23(12-15)18(24)8-7-17-20-21-19(26-17)16-11-13(3)25-14(16)4/h11,15H,5-10,12H2,1-4H3
• InChIKey: ZZOHRDWNMFJAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diethylamino)pyrrolidin-1-yl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[3-(diethylamino)pyrrolidin-1-yl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 1-{3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]propanoyl}-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5571826
• LogD (pH = 7.4): -1.1682451
• Log P: 0.7876232
• 摩尔折射率: 111.9305 cm^3
• 极化性: 38.402332 Å^3
• 极化表面积: 75.61 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: 0.69
• LOG S: -2.28
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4