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

• ChemBase编号: 522565
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(oc(n1)CCC(=O)N1CC(CC1)N(CC)CC)c1ccccc1
• Canonical SMILES: CCN(C1CCN(C1)C(=O)CCc1nnc(o1)c1ccccc1)CC
• InChI: InChI=1S/C19H26N4O2/c1-3-22(4-2)16-12-13-23(14-16)18(24)11-10-17-20-21-19(25-17)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3
• InChIKey: HZKXJHNEPNCGFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diethylamino)pyrrolidin-1-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(diethylamino)pyrrolidin-1-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
• 别名: N,N-diethyl-1-[3-(5-phenyl-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): -2.0965507
• LogD (pH = 7.4): -0.7076132
• Log P: 1.2482551
• 摩尔折射率: 109.1177 cm^3
• 极化性: 37.97762 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: 0.81
• LOG S: -2.09
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4