{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 316854
• 分子式: C19H26N6O2S
• 平均质量: 402.51374
• 单一同位素质量: 402.1837951
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1nonc1C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)Cc1nonc1C
• InChI: InChI=1S/C19H26N6O2S/c1-14-15(22-27-21-14)12-23(2)13-16-17(20-19-25(16)10-11-28-19)18(26)24-8-6-4-3-5-7-9-24/h10-11H,3-9,12-13H2,1-2H3
• InChIKey: VFADCIUYYXSKKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3581856
• LogD (pH = 7.4): 1.6000088
• Log P: 1.6041553
• 摩尔折射率: 120.8289 cm^3
• 极化性: 40.566944 Å^3
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -1.69
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 5