{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}[(2-methoxyphenyl)methyl]methylamine

• ChemBase编号: 632874
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: c1(n(c(cn1)CN(Cc1c(OC)cccc1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: COc1ccccc1CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H27N3O4S/c1-21(12-15-7-4-5-9-18(15)25-2)13-16-11-20-19(27(3,23)24)22(16)14-17-8-6-10-26-17/h4-5,7,9,11,17H,6,8,10,12-14H2,1-3H3
• InChIKey: SEFIPTYXZYQATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}[(2-methoxyphenyl)methyl]methylamine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}[(2-methoxyphenyl)methyl]methylamine
• 别名: (2-methoxybenzyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2742715
• LogD (pH = 7.4): 1.4470842
• Log P: 1.4497992
• 摩尔折射率: 105.1371 cm^3
• 极化性: 41.409275 Å^3
• 极化表面积: 73.66 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: 7
• 质子供体: 0
• Log P: 1.51
• LOG S: -0.23
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6