5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 572274
• 分子式: C21H17N5O3
• 平均质量: 387.39138
• 单一同位素质量: 387.13313943
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1CC(NC(=O)c2noc(c2)Cn2cnc3c2cccc3)c2c(N1)cccc2
• InChI: InChI=1S/C21H17N5O3/c27-20-10-17(14-5-1-2-6-15(14)23-20)24-21(28)18-9-13(29-25-18)11-26-12-22-16-7-3-4-8-19(16)26/h1-9,12,17H,10-11H2,(H,23,27)(H,24,28)
• InChIKey: WKJLDWBXDZZJGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.176952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6300962
• LogD (pH = 7.4): 1.907023
• Log P: 1.9126587
• 摩尔折射率: 106.6865 cm^3
• 极化性: 40.41462 Å^3
• 极化表面积: 102.05 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: 2
• Log P: 0.45
• LOG S: -2.41
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 4