{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 557789
• 分子式: C20H32N4O3S
• 平均质量: 408.55808
• 单一同位素质量: 408.2195119
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(C(c1ncccc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C20H32N4O3S/c1-16(2)9-13-28(25,26)20-22-14-18(24(20)11-12-27-5)15-23(4)17(3)19-8-6-7-10-21-19/h6-8,10,14,16-17H,9,11-13,15H2,1-5H3
• InChIKey: HHKFQRYOWLWLCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: ({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[1-(2-pyridinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.255955
• LogD (pH = 7.4): 2.3364468
• Log P: 2.3375769
• 摩尔折射率: 111.6167 cm^3
• 极化性: 44.231728 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.93
• LOG S: -1.46
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9