{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 479424
• 分子式: C21H26ClN5O2
• 平均质量: 415.91644
• 单一同位素质量: 415.17750278
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1nocc1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1)Cc1nocc1
• InChI: InChI=1S/C21H26ClN5O2/c1-25(14-17-9-12-29-24-17)15-18-20(23-19-8-7-16(22)13-27(18)19)21(28)26-10-5-3-2-4-6-11-26/h7-9,12-13H,2-6,10-11,14-15H2,1H3
• InChIKey: BKPPQHDTFQJPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3911824
• LogD (pH = 7.4): 2.8097563
• Log P: 2.8188286
• 摩尔折射率: 114.5376 cm^3
• 极化性: 42.822174 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: 2.62
• LOG S: -2.57
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 5