2-(4-fluorophenyl)-N-methyl-N-(oxan-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 490582
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(cn2c(nc(c2)c2ccc(cc2)F)cc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C21H22FN3O2/c1-24(13-18-4-2-3-11-27-18)21(26)16-7-10-20-23-19(14-25(20)12-16)15-5-8-17(22)9-6-15/h5-10,12,14,18H,2-4,11,13H2,1H3
• InChIKey: ULQIKYQYZMIPFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9073975
• LogD (pH = 7.4): 3.0934565
• Log P: 3.0964773
• 摩尔折射率: 102.6445 cm^3
• 极化性: 39.57091 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 1.94
• LOG S: -3.54
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4