2-(dimethyl-1,2-oxazol-4-yl)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 681450
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(C2N(C(=O)Nc3cc4oc(=O)[nH]c4cc3)CCC2)c(onc1C)C
• Canonical SMILES: O=c1oc2c([nH]1)ccc(c2)NC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C17H18N4O4/c1-9-15(10(2)25-20-9)13-4-3-7-21(13)16(22)18-11-5-6-12-14(8-11)24-17(23)19-12/h5-6,8,13H,3-4,7H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: LMMPICGDNHAGAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.519091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5685782
• LogD (pH = 7.4): 1.5655332
• Log P: 1.5686581
• 摩尔折射率: 92.6043 cm^3
• 极化性: 33.319332 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.75
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 2