N-{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}-N-methyloxolan-3-amine

• ChemBase编号: 401947
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: c1(n(c(cn1)CN(C1CCOC1)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(C1COCC1)C
• InChI: InChI=1S/C19H27N3O4S/c1-21(17-8-9-26-15-17)14-18-12-20-19(27(23,24)11-10-25-2)22(18)13-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13-15H2,1-2H3
• InChIKey: OWGWWHNWIJEFHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.095694
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7760146
• LogD (pH = 7.4): 1.1865164
• Log P: 1.1953214
• 摩尔折射率: 104.5762 cm^3
• 极化性: 41.42772 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.56
• LOG S: -0.24
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8