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

• ChemBase编号: 529726
• 分子式: C19H31N5O4S
• 平均质量: 425.54554
• 单一同位素质量: 425.2096755
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1nonc1C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1nonc1C)C
• InChI: InChI=1S/C19H31N5O4S/c1-15-18(22-28-21-15)14-23(2)13-16-12-20-19(24(16)10-11-27-3)29(25,26)17-8-6-4-5-7-9-17/h12,17H,4-11,13-14H2,1-3H3
• InChIKey: PVCKLHRZMBLWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[2-(cycloheptylsulfonyl)-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): 1.4800537
• LogD (pH = 7.4): 1.4916608
• Log P: 1.4918109
• 摩尔折射率: 111.3518 cm^3
• 极化性: 43.195877 Å^3
• 极化表面积: 103.35 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: 9
• 质子供体: 0
• Log P: 1.96
• LOG S: -0.04
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 8