2-[4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 736768
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c([nH]cc1C)CN(Cc1ccc(OCC(=O)N2CCCC2)cc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O2/c1-15-11-20-18(21-15)13-22(2)12-16-5-7-17(8-6-16)25-14-19(24)23-9-3-4-10-23/h5-8,11H,3-4,9-10,12-14H2,1-2H3,(H,20,21)
• InChIKey: YOUWPUSVMWHAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethanone
• 别名: N-methyl-1-(4-methyl-1H-imidazol-2-yl)-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.009436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20103365
• LogD (pH = 7.4): 0.9922355
• Log P: 1.0917013
• 摩尔折射率: 97.791 cm^3
• 极化性: 37.75249 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.46
• LOG S: -2.94
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7