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

• ChemBase编号: 459657
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)CCc2nnc(o2)CCCCc2ccccc2)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)CCc1nnc(o1)CCCCc1ccccc1)CC
• InChI: InChI=1S/C23H34N4O2/c1-3-26(4-2)20-16-17-27(18-20)23(28)15-14-22-25-24-21(29-22)13-9-8-12-19-10-6-5-7-11-19/h5-7,10-11,20H,3-4,8-9,12-18H2,1-2H3
• InChIKey: FTRYDGGAOYBHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: N,N-diethyl-1-{3-[5-(4-phenylbutyl)-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): -0.8302105
• LogD (pH = 7.4): 0.5587271
• Log P: 2.5145953
• 摩尔折射率: 116.9817 cm^3
• 极化性: 44.503414 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.6
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8