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

• ChemBase编号: 647294
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n12c(nc(c1)CCC(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)cccc2
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-13-8-16(26-22-13)9-14-11-25-12-17(14)21-19(24)6-5-15-10-23-7-3-2-4-18(23)20-15/h2-4,7-8,10,14,17H,5-6,9,11-12H2,1H3,(H,21,24)/t14-,17+/m1/s1
• InChIKey: ADCSRAPQEBUYSS-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.893886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38793656
• LogD (pH = 7.4): 0.32407543
• Log P: 0.35144758
• 摩尔折射率: 96.9276 cm^3
• 极化性: 36.559105 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.13
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6