N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 397052
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C21H22FN3O2/c1-15-12-25-13-16(5-6-19(25)24-15)20(26)23-14-21(7-9-27-10-8-21)17-3-2-4-18(22)11-17/h2-6,11-13H,7-10,14H2,1H3,(H,23,26)
• InChIKey: AMYXOWRGPKXMAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.267275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3845732
• LogD (pH = 7.4): 2.0204597
• Log P: 2.0415297
• 摩尔折射率: 102.506 cm^3
• 极化性: 38.163155 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.21
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4