N-methyl-N-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}oxan-4-amine

• ChemBase编号: 507472
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C1CCOCC1)C)CCc1ccccc1
• Canonical SMILES: CN(C1CCOCC1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H31N3O3S/c1-17(2)28(25,26)21-22-15-20(16-23(3)19-10-13-27-14-11-19)24(21)12-9-18-7-5-4-6-8-18/h4-8,15,17,19H,9-14,16H2,1-3H3
• InChIKey: MXLJXJGFIVRFOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}oxan-4-amine
• IUPAC传统名: N-methyl-N-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}oxan-4-amine
• 别名: N-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2455729
• LogD (pH = 7.4): 2.4288654
• Log P: 2.5164902
• 摩尔折射率: 112.6511 cm^3
• 极化性: 44.321953 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: 2.14
• LOG S: -1.18
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7