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

• ChemBase编号: 423532
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: c1(n(c(cn1)CN(Cc1c2c(ccc1)cccc2)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H27N3O3S/c1-24(14-18-9-5-8-17-7-3-4-11-21(17)18)15-19-13-23-22(29(2,26)27)25(19)16-20-10-6-12-28-20/h3-5,7-9,11,13,20H,6,10,12,14-16H2,1-2H3
• InChIKey: UBMDXCPAJGXECV-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}(methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine
• 别名: N-methyl-1-[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-(1-naphthylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7313821
• LogD (pH = 7.4): 2.5635452
• Log P: 2.5969472
• 摩尔折射率: 115.1241 cm^3
• 极化性: 46.37232 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.34
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6