3-(3-chloro-1,2-oxazol-5-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide

• ChemBase编号: 652118
• 分子式: C13H15ClN4O2
• 平均质量: 294.7368
• 单一同位素质量: 294.08835342
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCc1cc(no1)Cl
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCc1onc(c1)Cl
• InChI: InChI=1S/C13H15ClN4O2/c14-10-7-9(20-17-10)4-5-13(19)16-12-8-15-11-3-1-2-6-18(11)12/h7-8H,1-6H2,(H,16,19)
• InChIKey: SDDJVIGGHAYTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• 别名: 3-(3-chloroisoxazol-5-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.822699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75044894
• LogD (pH = 7.4): 1.4012021
• Log P: 1.431859
• 摩尔折射率: 76.6253 cm^3
• 极化性: 27.995186 Å^3
• 极化表面积: 72.95 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: 0.92
• LOG S: -2.13
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4