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

• ChemBase编号: 641864
• 分子式: C21H33N5O2S
• 平均质量: 419.58402
• 单一同位素质量: 419.23549632
• SMILES: c1(c(n2c(n1)scc2)CN(CCN1CCOCC1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)CCN1CCOCC1
• InChI: InChI=1S/C21H33N5O2S/c1-23(9-10-24-11-14-28-15-12-24)17-18-19(22-21-26(18)13-16-29-21)20(27)25-7-5-3-2-4-6-8-25/h13,16H,2-12,14-15,17H2,1H3
• InChIKey: HCAFJEMXNXVZEU-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-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17549755
• LogD (pH = 7.4): 1.4891421
• Log P: 1.8781389
• 摩尔折射率: 128.87 cm^3
• 极化性: 44.740337 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -0.36
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6