{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 755594
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: c1(n(c(cn1)CN(Cc1cc(no1)c1ccccc1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H26N4O4S/c1-24(14-19-11-20(23-29-19)16-7-4-3-5-8-16)13-17-12-22-21(30(2,26)27)25(17)15-18-9-6-10-28-18/h3-5,7-8,11-12,18H,6,9-10,13-15H2,1-2H3
• InChIKey: QGNKQZIVOVETQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: N-methyl-1-[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-[(3-phenyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7630558
• LogD (pH = 7.4): 1.9226267
• Log P: 1.9250927
• 摩尔折射率: 114.7576 cm^3
• 极化性: 45.81124 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.32
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 7