1-(4-fluorophenyl)-4-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepane

• ChemBase编号: 747696
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C20H21FN4O/c1-15-4-2-5-19-22-18(14-25(15)19)20(26)24-11-3-10-23(12-13-24)17-8-6-16(21)7-9-17/h2,4-9,14H,3,10-13H2,1H3
• InChIKey: KAEWGSJSZSPHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepane
• 别名: 2-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}-5-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.555178
• LogD (pH = 7.4): 2.5834854
• Log P: 2.583855
• 摩尔折射率: 101.2163 cm^3
• 极化性: 36.771698 Å^3

Provided by Chembridge

• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.63