N-methyl-N-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}oxolan-3-amine

• ChemBase编号: 661812
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(C1CCOC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(C1COCC1)C)C
• InChI: InChI=1S/C20H29N3O3S/c1-16(2)12-23-19(13-22(3)18-9-10-26-14-18)11-21-20(23)27(24,25)15-17-7-5-4-6-8-17/h4-8,11,16,18H,9-10,12-15H2,1-3H3
• InChIKey: WVVVJBSOCOFQRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0634239
• LogD (pH = 7.4): 2.477669
• Log P: 2.4866002
• 摩尔折射率: 107.6905 cm^3
• 极化性: 42.555573 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -1.28
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7