benzyl({[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})ethylamine

• ChemBase编号: 337346
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1ccccc1)CC)CC1OCCC1
• Canonical SMILES: CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O3S/c1-2-24(14-18-7-4-3-5-8-18)15-20-13-23-22(29(26,27)17-19-10-11-19)25(20)16-21-9-6-12-28-21/h3-5,7-8,13,19,21H,2,6,9-12,14-17H2,1H3
• InChIKey: MIQASVPMYYMLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})ethylamine
• IUPAC传统名: benzyl({[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})ethylamine
• 别名: N-benzyl-N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1594365
• LogD (pH = 7.4): 2.8732607
• Log P: 2.897045
• 摩尔折射率: 115.2815 cm^3
• 极化性: 45.509926 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: 3.09
• LOG S: -1.26
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9