N2-ethyl-N2-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 734838
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(C(=O)N(Cc2cc(OCC=C)ccc2)CC)CCC1)C(=O)N
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)C1CCCN1C(=O)N)CC
• InChI: InChI=1S/C18H25N3O3/c1-3-11-24-15-8-5-7-14(12-15)13-20(4-2)17(22)16-9-6-10-21(16)18(19)23/h3,5,7-8,12,16H,1,4,6,9-11,13H2,2H3,(H2,19,23)
• InChIKey: GPWNSCJTRGXEDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-ethyl-N2-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-ethyl-N2-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-[3-(allyloxy)benzyl]-N~2~-ethylpyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.564648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4745245
• LogD (pH = 7.4): 1.4745245
• Log P: 1.4745245
• 摩尔折射率: 92.9096 cm^3
• 极化性: 35.68892 Å^3
• 极化表面积: 75.87 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.97
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7