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

• ChemBase编号: 426534
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc2n(c1CNCc1onc(c1)C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCc1onc(c1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H27N5O2/c1-15-7-10-26-18(14-22-13-17-12-16(2)24-28-17)20(23-19(26)11-15)21(27)25-8-5-3-4-6-9-25/h7,10-12,22H,3-6,8-9,13-14H2,1-2H3
• InChIKey: JPLFQEYDQPJTRE-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}[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-[(3-methyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75624496
• LogD (pH = 7.4): 1.8090287
• Log P: 1.8704882
• 摩尔折射率: 109.8695 cm^3
• 极化性: 40.76447 Å^3
• 极化表面积: 75.67 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: 1
• Log P: 1.04
• LOG S: -4.33
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 5