2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 416218
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(noc1CCN(C2)c1cc(C(=O)NC(C)C)ccn1)c1ccccc1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C21H22N4O2/c1-14(2)23-21(26)16-8-10-22-19(12-16)25-11-9-18-17(13-25)20(24-27-18)15-6-4-3-5-7-15/h3-8,10,12,14H,9,11,13H2,1-2H3,(H,23,26)
• InChIKey: WKCUQYXLPHELPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: N-isopropyl-2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyridine-4-carboxamide
• 别名: N-isopropyl-2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.414841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1047053
• LogD (pH = 7.4): 3.158325
• Log P: 3.1590564
• 摩尔折射率: 105.902 cm^3
• 极化性: 40.16802 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.33
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4