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

• ChemBase编号: 388575
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(n(c(cn1)CN(Cc1ccccc1)CC)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C19H27N3O3S/c1-3-21(13-16-8-5-4-6-9-16)14-17-12-20-19(26(2,23)24)22(17)15-18-10-7-11-25-18/h4-6,8-9,12,18H,3,7,10-11,13-15H2,1-2H3
• InChIKey: LECGRHVPBPSVQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.716698 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 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): 1.2253152
• LogD (pH = 7.4): 1.9404057
• Log P: 1.9642783
• 摩尔折射率: 103.4225 cm^3

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -0.08