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

• ChemBase编号: 671783
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)COc2ccc(cc2)CNCc2ncc[nH]2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccc(cc1)CNCc1ncc[nH]1
• InChI: InChI=1S/C17H22N4O3/c22-17(21-7-9-23-10-8-21)13-24-15-3-1-14(2-4-15)11-18-12-16-19-5-6-20-16/h1-6,18H,7-13H2,(H,19,20)
• InChIKey: AFZWCZWNELCKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethanone
• 别名: (1H-imidazol-2-ylmethyl)[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]amine

理论计算性质

JChem

• Acid pKa: 12.623326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7407807
• LogD (pH = 7.4): -0.31534767
• Log P: -0.0470147
• 摩尔折射率: 89.4383 cm^3
• 极化性: 34.853565 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.69
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7