4-[(3-fluorophenyl)methyl]-1-{imidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 351212
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C20H19FN4O2/c21-16-5-3-4-15(12-16)13-25-11-10-23(9-7-19(25)26)20(27)17-14-24-8-2-1-6-18(24)22-17/h1-6,8,12,14H,7,9-11,13H2
• InChIKey: HAVCAFMAODBLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-{imidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-{imidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepan-5-one
• 别名: 4-(3-fluorobenzyl)-1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4899611
• LogD (pH = 7.4): 1.4943911
• Log P: 1.4944478
• 摩尔折射率: 99.6958 cm^3
• 极化性: 36.944595 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.87
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3