1-(4-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperazin-1-yl)-2,2-dimethylpropan-1-one

• ChemBase编号: 744404
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCN(CC1)C(=O)C(C)(C)C)CC
• InChI: InChI=1S/C21H35N3O3/c1-7-17-16(15-22(8-2)9-3)14-18(27-17)19(25)23-10-12-24(13-11-23)20(26)21(4,5)6/h14H,7-13,15H2,1-6H3
• InChIKey: XTSNXQFSXPFOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperazin-1-yl)-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-(4-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperazin-1-yl)-2,2-dimethylpropan-1-one
• 别名: N-[(5-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]carbonyl}-2-ethyl-3-furyl)methyl]-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.053250805
• LogD (pH = 7.4): 1.7208827
• Log P: 2.5821316
• 摩尔折射率: 109.058 cm^3
• 极化性: 41.428917 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.2
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 7