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

• ChemBase编号: 443384
• 分子式: C20H31N3O3S2
• 平均质量: 425.60844
• 单一同位素质量: 425.18068387
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1sccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(Cc1cccs1)C
• InChI: InChI=1S/C20H31N3O3S2/c1-22(15-19-9-6-12-27-19)14-18-13-21-20(23(18)10-11-26-2)28(24,25)16-17-7-4-3-5-8-17/h6,9,12-13,17H,3-5,7-8,10-11,14-16H2,1-2H3
• InChIKey: GDTPMUXKHLAXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8551602
• LogD (pH = 7.4): 3.3108552
• Log P: 3.3212597
• 摩尔折射率: 114.0146 cm^3
• 极化性: 44.912815 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -2.21
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9