6-chloro-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: 707921
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H17ClN4O3/c1-10-4-13(25-21-10)5-11-8-24-9-15(11)20-17(23)14-7-22-6-12(18)2-3-16(22)19-14/h2-4,6-7,11,15H,5,8-9H2,1H3,(H,20,23)/t11-,15+/m1/s1
• InChIKey: RPJYVBMSEITIEM-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-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-chloro-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-chloro-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: 14.731038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0383961
• LogD (pH = 7.4): 1.0426382
• Log P: 1.0426925
• 摩尔折射率: 93.1318 cm^3
• 极化性: 34.62769 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: 1.26
• LOG S: -2.91
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4