N,N-diethyl-1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 583458
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1ccccc1c1ncc[nH]1)CC
• InChI: InChI=1S/C18H24N4O/c1-3-21(4-2)14-9-12-22(13-14)18(23)16-8-6-5-7-15(16)17-19-10-11-20-17/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3,(H,19,20)
• InChIKey: ZKVSKZRNVDWGCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 12.354904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.052268
• LogD (pH = 7.4): -0.11632581
• Log P: 1.8580008
• 摩尔折射率: 103.0691 cm^3
• 极化性: 35.780243 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.01
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5