{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 553941
• 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(CC1OCCCC1)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)CC1CCCCO1
• InChI: InChI=1S/C21H31N3O3S/c1-23(17-20-12-6-7-14-27-20)16-19-15-22-21(28(2,25)26)24(19)13-8-11-18-9-4-3-5-10-18/h3-5,9-10,15,20H,6-8,11-14,16-17H2,1-2H3
• InChIKey: QCKLHSKEHYGMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: {[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• 别名: N-methyl-1-[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 极化性: 44.323177 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 19.311296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.301106
• LogD (pH = 7.4): 2.7742012
• Log P: 2.785269
• 摩尔折射率: 112.6309 cm^3

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -1.5