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

• ChemBase编号: 665412
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2ccccc2)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)CCc1nnc(o1)CCc1ccccc1)CC
• InChI: InChI=1S/C21H30N4O2/c1-3-24(4-2)18-14-15-25(16-18)21(26)13-12-20-23-22-19(27-20)11-10-17-8-6-5-7-9-17/h5-9,18H,3-4,10-16H2,1-2H3
• InChIKey: YNEUUMJPSTWYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diethylamino)pyrrolidin-1-yl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[3-(diethylamino)pyrrolidin-1-yl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: N,N-diethyl-1-{3-[5-(2-phenylethyl)-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): -1.7193478
• LogD (pH = 7.4): -0.33041027
• Log P: 1.625458
• 摩尔折射率: 107.7797 cm^3
• 极化性: 40.820717 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.7
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6