5-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: 598878
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc2n(c1)c(ccc2)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)c(C)ccc2
• InChI: InChI=1S/C18H20N4O3/c1-11-6-14(25-21-11)7-13-9-24-10-16(13)20-18(23)15-8-22-12(2)4-3-5-17(22)19-15/h3-6,8,13,16H,7,9-10H2,1-2H3,(H,20,23)/t13-,16+/m1/s1
• InChIKey: IKUBSYDTNYJYFX-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 5-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: 5-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: 5-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: 14.742175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6331286
• LogD (pH = 7.4): 0.63814485
• Log P: 0.6382092
• 摩尔折射率: 93.4767 cm^3
• 极化性: 34.450645 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