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

• ChemBase编号: 369441
• 分子式: C24H28N6OS
• 平均质量: 448.58372
• 单一同位素质量: 448.20453055
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1cc2nccnc2cc1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C24H28N6OS/c1-28(16-18-7-8-19-20(15-18)26-10-9-25-19)17-21-22(27-24-30(21)13-14-32-24)23(31)29-11-5-3-2-4-6-12-29/h7-10,13-15H,2-6,11-12,16-17H2,1H3
• InChIKey: AWWJNISPQJZJIM-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)(quinoxalin-6-ylmethyl)amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine
• 别名: 1-[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-methyl-N-(6-quinoxalinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4442455
• LogD (pH = 7.4): 2.9229605
• Log P: 3.1283004
• 摩尔折射率: 137.7814 cm^3
• 极化性: 49.33747 Å^3
• 极化表面积: 66.63 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: 2.82
• LOG S: -3.16
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5