N-ethyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-3-carboxamide

• ChemBase编号: 413923
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C(=O)(N1CC(C(=O)NCC)CC1)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C18H24N2O3/c1-4-19-17(21)14-9-10-20(11-14)18(22)15-7-5-6-8-16(15)23-12-13(2)3/h5-8,14H,2,4,9-12H2,1,3H3,(H,19,21)
• InChIKey: YDIWLMCTNQLRBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3263035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6461688
• LogD (pH = 7.4): 1.646169
• Log P: 1.646169
• 摩尔折射率: 89.9321 cm^3
• 极化性: 34.335827 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6