{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl})amine

• ChemBase编号: 370993
• 分子式: C21H28N6O3
• 平均质量: 412.48542
• 单一同位素质量: 412.22228879
• SMILES: c1(nc2n(c1CNCCOc1nonc1C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCCOc1nonc1C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H28N6O3/c1-15-7-11-27-17(14-22-8-12-29-20-16(2)24-30-25-20)19(23-18(27)13-15)21(28)26-9-5-3-4-6-10-26/h7,11,13,22H,3-6,8-10,12,14H2,1-2H3
• InChIKey: VLOLSTSNQZYRIR-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}({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl})amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl})amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.737156
• LogD (pH = 7.4): 0.995905
• Log P: 1.688821
• 摩尔折射率: 115.1737 cm^3
• 极化性: 42.459053 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.17
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 7