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

• ChemBase编号: 662371
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C19H20N4O3/c1-14-3-4-17-20-16(12-23(17)11-14)19(25)22-7-2-6-21(8-9-22)18(24)15-5-10-26-13-15/h3-5,10-13H,2,6-9H2,1H3
• InChIKey: WDVFDRMANQHSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(furan-3-carbonyl)-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepane
• 别名: 2-{[4-(3-furoyl)-1,4-diazepan-1-yl]carbonyl}-6-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): 1.0762988
• LogD (pH = 7.4): 1.0850939
• Log P: 1.0852072
• 摩尔折射率: 97.848 cm^3
• 极化性: 35.7123 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: 0.63
• LOG S: -2.31
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 2