N-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine

• ChemBase编号: 720607
• 分子式: C20H35N3O3S
• 平均质量: 397.5752
• 单一同位素质量: 397.239913
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(C1CCCCC1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(C1CCCCC1)C
• InChI: InChI=1S/C20H35N3O3S/c1-22(17-9-4-3-5-10-17)16-18-15-21-20(23(18)13-8-14-26-2)27(24,25)19-11-6-7-12-19/h15,17,19H,3-14,16H2,1-2H3
• InChIKey: UMXMGCFJQGFRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine
• IUPAC传统名: N-{[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}-N-methylcyclohexanamine
• 别名: N-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3431126
• LogD (pH = 7.4): 2.7637432
• Log P: 2.9357433
• 摩尔折射率: 108.9769 cm^3
• 极化性: 43.29115 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: 3.16
• LOG S: -1.59
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8