N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[(4-methylphenyl)amino]methyl}benzamide

• ChemBase编号: 728639
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(n(ccn1)C)CN(C(=O)c1ccc(CNc2ccc(cc2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CNc1ccc(cc1)C)Cc1nccn1C
• InChI: InChI=1S/C22H26N4O/c1-4-26(16-21-23-13-14-25(21)3)22(27)19-9-7-18(8-10-19)15-24-20-11-5-17(2)6-12-20/h5-14,24H,4,15-16H2,1-3H3
• InChIKey: CSYWOGHILXOZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[(4-methylphenyl)amino]methyl}benzamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-4-{[(4-methylphenyl)amino]methyl}benzamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[(4-methylphenyl)amino]methyl}benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6631956
• LogD (pH = 7.4): 3.2235157
• Log P: 3.2415645
• 摩尔折射率: 111.3171 cm^3
• 极化性: 41.194115 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7