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

• ChemBase编号: 402293
• 分子式: C18H29N5O4S
• 平均质量: 411.51896
• 单一同位素质量: 411.19402543
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1nonc1C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1nonc1C)C
• InChI: InChI=1S/C18H29N5O4S/c1-14-17(21-27-20-14)13-22(2)12-15-11-19-18(23(15)9-6-10-26-3)28(24,25)16-7-4-5-8-16/h11,16H,4-10,12-13H2,1-3H3
• InChIKey: IFQIILLTRLODPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-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): 0.65080017
• LogD (pH = 7.4): 0.6624823
• Log P: 0.6626333
• 摩尔折射率: 107.0152 cm^3
• 极化性: 41.365948 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: 1.14
• LOG S: 0.1
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 9