{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine

• ChemBase编号: 768392
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(Cc1oncc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)Cc1ccno1
• InChI: InChI=1S/C21H27N5O2/c1-16-8-12-26-18(15-24(2)14-17-7-9-22-28-17)20(23-19(26)13-16)21(27)25-10-5-3-4-6-11-25/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3
• InChIKey: BQUVESBWLABERC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: 1-[2-(azepan-1-ylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-(isoxazol-5-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0559256
• LogD (pH = 7.4): 2.0674024
• Log P: 2.122166
• 摩尔折射率: 110.5727 cm^3
• 极化性: 40.8431 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.26
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 5