{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 861735
• 分子式: C22H37N5O3S
• 平均质量: 451.62588
• 单一同位素质量: 451.26171107
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1n(ccn1)C)C(C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C22H37N5O3S/c1-18(2)26(16-21-23-10-11-25(21)3)15-20-14-24-22(27(20)12-13-30-4)31(28,29)17-19-8-6-5-7-9-19/h10-11,14,18-19H,5-9,12-13,15-17H2,1-4H3
• InChIKey: QAECTLXXGOWVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7919873
• LogD (pH = 7.4): 2.3414614
• Log P: 2.360134
• 摩尔折射率: 123.4706 cm^3
• 极化性: 48.51299 Å^3
• 极化表面积: 82.25 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: 8
• 质子供体: 0
• Log P: 2.46
• LOG S: -1.44
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 9