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

• ChemBase编号: 383412
• 分子式: C18H24ClN3O3S
• 平均质量: 397.91946
• 单一同位素质量: 397.12269032
• SMILES: c1(n(c(cn1)CN(Cc1c(Cl)cccc1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H24ClN3O3S/c1-21(11-14-6-3-4-8-17(14)19)12-15-10-20-18(26(2,23)24)22(15)13-16-7-5-9-25-16/h3-4,6,8,10,16H,5,7,9,11-13H2,1-2H3
• InChIKey: NZHRYRRDPKWBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chlorophenyl)methyl]({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [(2-chlorophenyl)methyl]({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})methylamine
• 别名: (2-chlorobenzyl)methyl{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}amine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.310139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1237614
• LogD (pH = 7.4): 2.2102926
• Log P: 2.2115152
• 摩尔折射率: 103.4787 cm^3
• 极化性: 40.774612 Å^3
• 极化表面积: 64.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -0.75
• 极化表面积: 64.43 Å^2