N-{2-methyl-3-[({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)carbamoyl]phenyl}oxolane-2-carboxamide

• ChemBase编号: 792314
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c12n(cc(n1)CNC(=O)c1c(c(NC(=O)C3OCCC3)ccc1)C)cccc2C
• Canonical SMILES: O=C(C1CCCO1)Nc1cccc(c1C)C(=O)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H24N4O3/c1-14-6-4-10-26-13-16(24-20(14)26)12-23-21(27)17-7-3-8-18(15(17)2)25-22(28)19-9-5-11-29-19/h3-4,6-8,10,13,19H,5,9,11-12H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: NSXIQRAQLBAXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-3-[({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)carbamoyl]phenyl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-methyl-3-[({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)carbamoyl]phenyl}oxolane-2-carboxamide
• 别名: N-[2-methyl-3-({[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino}carbonyl)phenyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.726656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6429349
• LogD (pH = 7.4): 2.3234298
• Log P: 2.3479962
• 摩尔折射率: 112.687 cm^3
• 极化性: 41.459774 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -5.5
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5