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

• ChemBase编号: 481155
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(C(c1nocc1)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(C(c1nocc1)C)Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H29N5O2/c1-16-8-12-27-19(15-25(3)17(2)18-9-13-29-24-18)21(23-20(27)14-16)22(28)26-10-6-4-5-7-11-26/h8-9,12-14,17H,4-7,10-11,15H2,1-3H3
• InChIKey: IJJNRUQOKKNIKQ-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-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1859598
• LogD (pH = 7.4): 2.8329382
• Log P: 2.852401
• 摩尔折射率: 114.6669 cm^3
• 极化性: 42.68145 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: 2.16
• LOG S: -2.81
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 5