1-(furan-3-carbonyl)-4-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-1,4-diazepane

• ChemBase编号: 498947
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2CCN(C(=O)c3cocc3)CCC2)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1nc2n(c1)cc(cc2)C(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C19H20N4O3/c1-14-11-23-12-15(3-4-17(23)20-14)18(24)21-6-2-7-22(9-8-21)19(25)16-5-10-26-13-16/h3-5,10-13H,2,6-9H2,1H3
• InChIKey: JQRYKUSAONAEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(furan-3-carbonyl)-4-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-1,4-diazepane
• 别名: 6-{[4-(3-furoyl)-1,4-diazepan-1-yl]carbonyl}-2-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33311126
• LogD (pH = 7.4): 0.29667488
• Log P: 0.31730562
• 摩尔折射率: 97.7703 cm^3
• 极化性: 35.708504 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.31
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 2