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

• ChemBase编号: 473750
• 分子式: C24H37N3O3S
• 平均质量: 447.63388
• 单一同位素质量: 447.25556306
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1ccc(cc1)CC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C24H37N3O3S/c1-4-20-11-13-21(14-12-20)18-26(2)19-22-17-25-24(27(22)15-16-30-3)31(28,29)23-9-7-5-6-8-10-23/h11-14,17,23H,4-10,15-16,18-19H2,1-3H3
• InChIKey: UWWKDSKWJFVUNB-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-ethylphenyl)methyl]methylamine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}[(4-ethylphenyl)methyl]methylamine
• 别名: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(4-ethylbenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0825753
• LogD (pH = 7.4): 4.6337047
• Log P: 4.6481137
• 摩尔折射率: 126.5541 cm^3
• 极化性: 49.840412 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: 4.75
• LOG S: -2.64
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8