[(3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 329545
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2ncc[nH]2)C)ccc1)c1occc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C23H29N5O3/c1-26(18-22-24-7-8-25-22)17-19-4-2-5-20(16-19)30-15-13-27-9-11-28(12-10-27)23(29)21-6-3-14-31-21/h2-8,14,16H,9-13,15,17-18H2,1H3,(H,24,25)
• InChIKey: LJZCFDIQPRYZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [(3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: (3-{2-[4-(2-furoyl)-1-piperazinyl]ethoxy}benzyl)(1H-imidazol-2-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49695346
• LogD (pH = 7.4): 1.3285067
• Log P: 1.4432204
• 摩尔折射率: 119.3601 cm^3
• 极化性: 45.610706 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.21
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 9