(2,1,3-benzoxadiazol-5-ylmethyl)({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 408317
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c1(n(c(cn1)CN(Cc1cc2c(non2)cc1)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C22H25N5O3S/c1-3-31(28,29)22-23-14-19(27(22)12-11-17-7-5-4-6-8-17)16-26(2)15-18-9-10-20-21(13-18)25-30-24-20/h4-10,13-14H,3,11-12,15-16H2,1-2H3
• InChIKey: XQOOFMWWDVJRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)({[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl})methylamine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl){[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7110546
• LogD (pH = 7.4): 3.0543132
• Log P: 3.0610356
• 摩尔折射率: 120.5292 cm^3
• 极化性: 47.38259 Å^3
• 极化表面积: 94.12 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: 8
• 质子供体: 0
• Log P: 3.59
• LOG S: -0.91
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 8