[(3,4-dimethoxyphenyl)methyl]({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 506584
• 分子式: C20H29N3O5S
• 平均质量: 423.52636
• 单一同位素质量: 423.18279204
• SMILES: c1(n(c(cn1)CN(Cc1cc(c(cc1)OC)OC)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: COc1ccc(cc1OC)CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H29N3O5S/c1-22(12-15-7-8-18(26-2)19(10-15)27-3)13-16-11-21-20(29(4,24)25)23(16)14-17-6-5-9-28-17/h7-8,10-11,17H,5-6,9,12-14H2,1-4H3
• InChIKey: KOUMBJNGXQIZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl]({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl]({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})methylamine
• 别名: (3,4-dimethoxybenzyl)methyl{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9646935
• LogD (pH = 7.4): 1.2860161
• Log P: 1.292128
• 摩尔折射率: 111.6003 cm^3
• 极化性: 43.946735 Å^3
• 极化表面积: 82.89 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: 8
• 质子供体: 0
• Log P: 1.25
• LOG S: 0.4
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6