{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 749459
• 分子式: C19H25N5O4S
• 平均质量: 419.4979
• 单一同位素质量: 419.16272531
• SMILES: c1(n(c(cn1)CN(Cc1nonc1C)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1nonc1C)C
• InChI: InChI=1S/C19H25N5O4S/c1-15-18(22-28-21-15)14-23(2)13-17-11-20-19(29(25,26)10-9-27-3)24(17)12-16-7-5-4-6-8-16/h4-8,11H,9-10,12-14H2,1-3H3
• InChIKey: PTVJRFCOCOYJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 18.095694
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.80858517
• LogD (pH = 7.4): 0.8201067
• Log P: 0.8202556
• 摩尔折射率: 110.0186 cm^3
• 极化性: 42.450573 Å^3
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.51
• LOG S: -0.21
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 9