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

• ChemBase编号: 600465
• 分子式: C21H35N5O3S
• 平均质量: 437.5993
• 单一同位素质量: 437.24606101
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1n(ccn1)CC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1nccn1CC)C
• InChI: InChI=1S/C21H35N5O3S/c1-4-25-12-11-22-20(25)17-24(2)16-18-15-23-21(26(18)13-14-29-3)30(27,28)19-9-7-5-6-8-10-19/h11-12,15,19H,4-10,13-14,16-17H2,1-3H3
• InChIKey: PUSWUZWMZSJWQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6808965
• LogD (pH = 7.4): 2.2080657
• Log P: 2.225304
• 摩尔折射率: 118.839 cm^3
• 极化性: 46.67557 Å^3
• 极化表面积: 82.25 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: 8
• 质子供体: 0
• Log P: 2.1
• LOG S: -1.55
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 8