{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 365552
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1c(cc(o1)CN(Cc1nc([nH]c1)CC1CCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1c[nH]c(n1)CC1CCCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-25(14-18-13-22-21(23-18)11-16-7-5-6-8-16)15-19-12-20(24-26-19)17-9-3-2-4-10-17/h2-4,9-10,12-13,16H,5-8,11,14-15H2,1H3,(H,22,23)
• InChIKey: WOHLLZZFQJZBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-N-methyl-N-[(3-phenylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.25924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4016805
• LogD (pH = 7.4): 3.7821217
• Log P: 3.9003396
• 摩尔折射率: 103.3466 cm^3
• 极化性: 40.985603 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.09
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7