{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 543950
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: c1(n(c(cn1)CN(Cc1n(ccn1)C)C(C)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C17H29N5O3S/c1-6-26(23,24)17-19-11-15(22(17)9-10-25-5)12-21(14(2)3)13-16-18-7-8-20(16)4/h7-8,11,14H,6,9-10,12-13H2,1-5H3
• InChIKey: QSESGCJXBFVGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propanamine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.03450429
• LogD (pH = 7.4): 0.5839858
• Log P: 0.60265857
• 摩尔折射率: 102.4742 cm^3
• 极化性: 40.05318 Å^3
• 极化表面积: 82.25 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: 8
• 质子供体: 0
• Log P: 0.34
• LOG S: 0.38
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 7