{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 342685
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(CC1OCCOC1)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)CC1COCCO1
• InChI: InChI=1S/C21H31N3O4S/c1-17(2)16-29(25,26)21-22-11-19(24(21)12-18-7-5-4-6-8-18)13-23(3)14-20-15-27-9-10-28-20/h4-8,11,17,20H,9-10,12-16H2,1-3H3
• InChIKey: OIYXBGUCXDFUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0428638
• LogD (pH = 7.4): 2.3733032
• Log P: 2.379665
• 摩尔折射率: 113.8686 cm^3
• 极化性: 45.10221 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: 2.56
• LOG S: -0.96
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8