(1,4-dioxan-2-ylmethyl)(methyl){[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 487538
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CC1OCCOC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(CC1COCCO1)C)C
• InChI: InChI=1S/C21H31N3O4S/c1-17(2)12-24-19(13-23(3)14-20-15-27-9-10-28-20)11-22-21(24)29(25,26)16-18-7-5-4-6-8-18/h4-8,11,17,20H,9-10,12-16H2,1-3H3
• InChIKey: NXJKXDWSPMGBFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.611477
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.040193
• LogD (pH = 7.4): 2.373231
• Log P: 2.379665
• 摩尔折射率: 113.8686 cm^3
• 极化性: 45.099606 Å^3
• 极化表面积: 73.66 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: 7
• 质子供体: 0
• Log P: 2.36
• LOG S: -0.28
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8