N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 354633
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12n(c(cn1)CC(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H22N4O3/c1-12-4-3-5-23-15(9-20-19(12)23)8-18(24)21-17-11-25-10-14(17)7-16-6-13(2)22-26-16/h3-6,9,14,17H,7-8,10-11H2,1-2H3,(H,21,24)/t14-,17+/m1/s1
• InChIKey: OSRUSANWFQZWAC-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.810937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32792735
• LogD (pH = 7.4): 0.41508028
• Log P: 0.46638545
• 摩尔折射率: 97.6691 cm^3
• 极化性: 36.48279 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 0.34
• LOG S: -3.38
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5