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

• ChemBase编号: 540198
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: c1(n(c(cn1)CN(C1CCOC1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(C1COCC1)C
• InChI: InChI=1S/C20H29N3O3S/c1-3-27(24,25)20-21-14-19(15-22(2)18-11-13-26-16-18)23(20)12-7-10-17-8-5-4-6-9-17/h4-6,8-9,14,18H,3,7,10-13,15-16H2,1-2H3
• InChIKey: AGVCKKMTFLAOHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9074978
• LogD (pH = 7.4): 2.3233492
• Log P: 2.3323348
• 摩尔折射率: 108.0509 cm^3
• 极化性: 42.48334 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -1.04
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8