N-benzyl-2-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 471418
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNCc1ncc[nH]1
• Canonical SMILES: CN(C1(CNCc2ncc[nH]2)Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H26N4/c1-26(16-18-7-3-2-4-8-18)22(17-23-15-21-24-11-12-25-21)13-19-9-5-6-10-20(19)14-22/h2-12,23H,13-17H2,1H3,(H,24,25)
• InChIKey: CFDFWGVKWAKAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-benzyl-2-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methyl-1,3-dihydroinden-2-amine
• 别名: N-benzyl-2-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methyl-2-indanamine

理论计算性质

JChem

• Acid pKa: 12.623758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6764189
• LogD (pH = 7.4): 1.3579011
• Log P: 3.2659674
• 摩尔折射率: 106.4565 cm^3
• 极化性: 41.440987 Å^3
• 极化表面积: 43.95 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: 2
• Log P: 3.55
• LOG S: -3.09
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 7