N-{2-[4-(dimethylamino)phenyl]ethyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 722881
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(C(=O)NCCc2ccc(N(C)C)cc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H25N3O2/c1-4-20-12-14(11-16(20)21)17(22)18-10-9-13-5-7-15(8-6-13)19(2)3/h5-8,14H,4,9-12H2,1-3H3,(H,18,22)
• InChIKey: AGOAFDYIFGWOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.944185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8162924
• LogD (pH = 7.4): 0.9160065
• Log P: 0.9174383
• 摩尔折射率: 88.5042 cm^3
• 极化性: 33.4119 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6