{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 517330
• 分子式: C19H31N5O4S
• 平均质量: 425.54554
• 单一同位素质量: 425.2096755
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1nonc1C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(Cc1nonc1C)C
• InChI: InChI=1S/C19H31N5O4S/c1-15-18(22-28-21-15)13-23(2)12-17-11-20-19(24(17)9-10-27-3)29(25,26)14-16-7-5-4-6-8-16/h11,16H,4-10,12-14H2,1-3H3
• InChIKey: OCGXVNFTTIYBLF-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)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1982768
• LogD (pH = 7.4): 1.2099153
• Log P: 1.2100657
• 摩尔折射率: 111.5646 cm^3
• 极化性: 43.195942 Å^3
• 极化表面积: 103.35 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: 9
• 质子供体: 0
• Log P: 2.02
• LOG S: -0.6
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 9