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

• ChemBase编号: 440298
• 分子式: C18H30N4O4S
• 平均质量: 398.5202
• 单一同位素质量: 398.19877646
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(Cc1onc(c1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C18H30N4O4S/c1-14(2)6-9-27(23,24)18-19-11-16(22(18)7-8-25-5)12-21(4)13-17-10-15(3)20-26-17/h10-11,14H,6-9,12-13H2,1-5H3
• InChIKey: BXWYQTXZMDPAIK-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)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: ({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(3-methyl-5-isoxazolyl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2383386
• LogD (pH = 7.4): 1.3197862
• Log P: 1.3209299
• 摩尔折射率: 105.7129 cm^3
• 极化性: 41.081955 Å^3
• 极化表面积: 90.46 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: 8
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.08
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9