{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(4-ethylphenyl)methyl]methylamine

• ChemBase编号: 487425
• 分子式: C24H37N3O3S
• 平均质量: 447.63388
• 单一同位素质量: 447.25556306
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1ccc(cc1)CC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C24H37N3O3S/c1-4-20-10-12-21(13-11-20)17-26(2)18-23-16-25-24(27(23)14-15-30-3)31(28,29)19-22-8-6-5-7-9-22/h10-13,16,22H,4-9,14-15,17-19H2,1-3H3
• InChIKey: OJHGTUYYDINRHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(4-ethylphenyl)methyl]methylamine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}[(4-ethylphenyl)methyl]methylamine
• 别名: 1-[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(4-ethylbenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7998185
• LogD (pH = 7.4): 4.351914
• Log P: 4.3663683
• 摩尔折射率: 126.7669 cm^3
• 极化性: 49.840477 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.81
• LOG S: -3.1
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9