1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[(4-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 650208
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1nc2n(c1F)ccc(c2)C
• InChI: InChI=1S/C21H22F2N4O/c1-15-7-10-27-18(13-15)24-19(20(27)23)21(28)26-9-2-8-25(11-12-26)14-16-3-5-17(22)6-4-16/h3-7,10,13H,2,8-9,11-12,14H2,1H3
• InChIKey: RTJLSKXZDCLLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• 别名: 3-fluoro-2-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-7-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: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2408589
• LogD (pH = 7.4): 2.6133258
• Log P: 2.762534
• 摩尔折射率: 105.3928 cm^3
• 极化性: 38.686817 Å^3

Provided by Chembridge

• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.83