methyl({[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl})(2-phenylethyl)amine

• ChemBase编号: 793779
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(n(c(cn1)CN(CCc1ccccc1)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(CCc1ccccc1)C
• InChI: InChI=1S/C21H31N3O3S/c1-3-14-28(25,26)21-22-15-19(24(21)17-20-10-7-13-27-20)16-23(2)12-11-18-8-5-4-6-9-18/h4-6,8-9,15,20H,3,7,10-14,16-17H2,1-2H3
• InChIKey: BJJFPAGFUZAMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl})(2-phenylethyl)amine
• IUPAC传统名: methyl({[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl})(2-phenylethyl)amine
• 别名: N-methyl-2-phenyl-N-{[2-(propylsulfonyl)-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): 1.7963495
• LogD (pH = 7.4): 2.8638067
• Log P: 2.9276512
• 摩尔折射率: 112.6185 cm^3
• 极化性: 44.322186 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: 2.98
• LOG S: -2.04
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8