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

• ChemBase编号: 625023
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c2n(CC3CN(C(=O)C)CCO3)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1CC1OCCN(C1)C(=O)C
• InChI: InChI=1S/C17H25N5O2/c1-3-4-5-16-19-10-15(20-16)17-18-6-7-22(17)12-14-11-21(13(2)23)8-9-24-14/h6-7,10,14H,3-5,8-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: ODGYDRDAHOWKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]methyl}morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]methyl}morpholin-4-yl)ethanone
• 别名: 1-[(4-acetylmorpholin-2-yl)methyl]-2'-butyl-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.687837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82327914
• LogD (pH = 7.4): 1.1633877
• Log P: 1.1701458
• 摩尔折射率: 100.8985 cm^3
• 极化性: 35.59212 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.56
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6