1-[4-({ethyl[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 686225
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(Cc1ccc(C(=O)C)cc1)CC
• Canonical SMILES: CCN(Cc1ccc(cc1)C(=O)C)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H25N3O/c1-4-24(14-17-6-8-18(9-7-17)16(3)25)12-11-21-22-19-10-5-15(2)13-20(19)23-21/h5-10,13H,4,11-12,14H2,1-3H3,(H,22,23)
• InChIKey: AAFYILQBFJXNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({ethyl[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({ethyl[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)phenyl]ethanone
• 别名: 1-[4-({ethyl[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]amino}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 12.703784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.563362
• LogD (pH = 7.4): 2.7425737
• Log P: 3.66343
• 摩尔折射率: 102.3428 cm^3
• 极化性: 40.451176 Å^3
• 极化表面积: 48.99 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: 3.73
• LOG S: -3.83
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7