N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 449889
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)C1CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C18H24ClN5O2/c1-23(2)7-8-24-11-12(9-17(24)25)18(26)20-6-5-16-21-14-4-3-13(19)10-15(14)22-16/h3-4,10,12H,5-9,11H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: OSGRHZXAMLQZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.704607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.623773
• LogD (pH = 7.4): -0.71865344
• Log P: 0.38305187
• 摩尔折射率: 100.3328 cm^3
• 极化性: 39.991196 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.41
• LOG S: -2.31
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7