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

• ChemBase编号: 827227
• 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(C1CCOC1)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CN(C1COCC1)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C19H27N3O3S/c1-21(17-10-12-25-15-17)14-18-13-20-19(26(2,23)24)22(18)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,13,17H,6,9-12,14-15H2,1-2H3
• InChIKey: UOUISXOJKCJAGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3976207
• LogD (pH = 7.4): 1.8143232
• Log P: 1.8233377
• 摩尔折射率: 103.3853 cm^3
• 极化性: 40.644215 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -0.65
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7