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

• ChemBase编号: 857771
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CC1OCCCC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(CC1CCCCO1)C)C
• InChI: InChI=1S/C22H33N3O3S/c1-18(2)14-25-20(15-24(3)16-21-11-7-8-12-28-21)13-23-22(25)29(26,27)17-19-9-5-4-6-10-19/h4-6,9-10,13,18,21H,7-8,11-12,14-17H2,1-3H3
• InChIKey: CHOJHMPDZUQMKB-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})(oxan-2-ylmethyl)amine
• IUPAC传统名: methyl({[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl})(oxan-2-ylmethyl)amine
• 别名: 1-[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 17.611477
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.966958
• LogD (pH = 7.4): 3.4375603
• Log P: 3.4485314
• 摩尔折射率: 116.9361 cm^3
• 极化性: 46.235977 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.71
• LOG S: -2.21
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8