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

• ChemBase编号: 417324
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1onc(c1)C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H27N5O2S/c1-15-12-16(27-22-15)13-23(2)14-17-18(21-20-25(17)10-11-28-20)19(26)24-8-6-4-3-5-7-9-24/h10-12H,3-9,13-14H2,1-2H3
• InChIKey: QQZOMVAOVYZNIV-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)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3863865
• LogD (pH = 7.4): 2.1877654
• Log P: 2.2183847
• 摩尔折射率: 122.3 cm^3
• 极化性: 41.402546 Å^3
• 极化表面积: 66.88 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.67
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 5