{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}[(3-methoxyphenyl)methyl]methylamine

• ChemBase编号: 526247
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c1(n(c(cn1)CN(Cc1cc(OC)ccc1)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: COc1cccc(c1)CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC)C
• InChI: InChI=1S/C23H29N3O3S/c1-4-30(27,28)23-24-16-21(26(23)14-13-19-9-6-5-7-10-19)18-25(2)17-20-11-8-12-22(15-20)29-3/h5-12,15-16H,4,13-14,17-18H2,1-3H3
• InChIKey: SDDLSFYFOUIXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N-(3-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.164261
• LogD (pH = 7.4): 3.5454843
• Log P: 3.5533416
• 摩尔折射率: 120.9156 cm^3
• 极化性: 47.25665 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -1.75
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8