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

• ChemBase编号: 776565
• 分子式: C24H32N4O2S
• 平均质量: 440.60148
• 单一同位素质量: 440.22459728
• SMILES: c1(c(n2c(n1)scc2)CN(CCOc1ccc(cc1)C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C24H32N4O2S/c1-19-8-10-20(11-9-19)30-16-14-26(2)18-21-22(25-24-28(21)15-17-31-24)23(29)27-12-6-4-3-5-7-13-27/h8-11,15,17H,3-7,12-14,16,18H2,1-2H3
• InChIKey: HISQHDKPLFWORY-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)[2-(4-methylphenoxy)ethyl]amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)[2-(4-methylphenoxy)ethyl]amine
• 别名: N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyl-2-(4-methylphenoxy)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4251235
• LogD (pH = 7.4): 3.9760964
• Log P: 4.235466
• 摩尔折射率: 137.3698 cm^3
• 极化性: 47.902035 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.98
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7