N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 713413
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)c1c(C2CNCC2)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1C1CNCC1)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C23H28N4O/c1-3-27(13-11-22-25-20-9-8-16(2)14-21(20)26-22)23(28)19-7-5-4-6-18(19)17-10-12-24-15-17/h4-9,14,17,24H,3,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: DEDIMLXEBJZJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide
• 别名: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.087547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47384733
• LogD (pH = 7.4): 0.32058063
• Log P: 3.0486836
• 摩尔折射率: 113.0121 cm^3
• 极化性: 44.31897 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.46
• LOG S: -4.05
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6