6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 398597
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C18H20N4O3/c1-11-3-4-17-19-15(8-22(17)7-11)18(23)20-16-10-24-9-13(16)6-14-5-12(2)21-25-14/h3-5,7-8,13,16H,6,9-10H2,1-2H3,(H,20,23)/t13-,16+/m1/s1
• InChIKey: XKWVUTQYSWUPRT-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.736249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9430059
• LogD (pH = 7.4): 0.9519539
• Log P: 0.9520693
• 摩尔折射率: 93.3682 cm^3
• 极化性: 34.44926 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.6
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4