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

• ChemBase编号: 534154
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CCc2nnc(o2)COc2ccccc2)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)CCc1nnc(o1)COc1ccccc1)CC
• InChI: InChI=1S/C20H28N4O3/c1-3-23(4-2)16-12-13-24(14-16)20(25)11-10-18-21-22-19(27-18)15-26-17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3
• InChIKey: BPZATSMRHBKSPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4813528
• LogD (pH = 7.4): -1.0924152
• Log P: 0.86345315
• 摩尔折射率: 104.4189 cm^3
• 极化性: 39.819653 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.66
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6