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

• ChemBase编号: 418125
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(C(C)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(C(C)C)C)C
• InChI: InChI=1S/C19H29N3O2S/c1-15(2)12-22-18(13-21(5)16(3)4)11-20-19(22)25(23,24)14-17-9-7-6-8-10-17/h6-11,15-16H,12-14H2,1-5H3
• InChIKey: XWOLFTUXBSDQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})(propan-2-yl)amine
• IUPAC传统名: isopropyl(methyl){[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}amine
• 别名: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-N-methyl-2-propanamine

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.290387
• LogD (pH = 7.4): 3.3036776
• Log P: 3.3587568
• 摩尔折射率: 103.2478 cm^3
• 极化性: 40.746304 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -1.69
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6