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

• ChemBase编号: 346279
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H23FN4O/c1-15-8-9-18-23-19(20(22)26(18)14-15)21(27)25-11-5-10-24(12-13-25)17-7-4-3-6-16(17)2/h3-4,6-9,14H,5,10-13H2,1-2H3
• InChIKey: XJRZXCOVJWTYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(2-methylphenyl)-1,4-diazepane
• 别名: 3-fluoro-6-methyl-2-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}imidazo[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): 3.173079
• LogD (pH = 7.4): 3.2980504
• Log P: 3.2999005
• 摩尔折射率: 106.1035 cm^3
• 极化性: 38.532608 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.95
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2