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

• ChemBase编号: 769989
• 分子式: C22H32FN3O3S
• 平均质量: 437.5711832
• 单一同位素质量: 437.21484112
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1ccc(F)cc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H32FN3O3S/c1-25(16-18-9-11-19(23)12-10-18)17-20-15-24-22(26(20)13-14-29-2)30(27,28)21-7-5-3-4-6-8-21/h9-12,15,21H,3-8,13-14,16-17H2,1-2H3
• InChIKey: BTGRTOIXWNKAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(4-fluorophenyl)methyl]methylamine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}[(4-fluorophenyl)methyl]methylamine
• 别名: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(4-fluorobenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4789352
• LogD (pH = 7.4): 3.825994
• Log P: 3.8328254
• 摩尔折射率: 117.1283 cm^3
• 极化性: 45.91586 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -2.02
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8