N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 377808
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)cn2c(ncc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc2n(c1)ccn2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H15N5O2/c1-22(18(24)14-4-5-17-20-7-8-23(17)11-14)12-15-9-16(21-25-15)13-3-2-6-19-10-13/h2-11H,12H2,1H3
• InChIKey: VEXPTEWTFYSMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2388064
• LogD (pH = 7.4): 0.8573701
• Log P: 0.88196474
• 摩尔折射率: 93.3476 cm^3
• 极化性: 35.435543 Å^3
• 极化表面积: 76.53 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: 0
• Log P: -0.44
• LOG S: -2.56
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4