2-(5-methyl-1,2-oxazol-3-yl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 583434
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: C(=O)(N1C(c2noc(c2)C)CCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCCC1c1noc(c1)C
• InChI: InChI=1S/C17H18N4O3/c1-10-7-14(20-24-10)15-3-2-6-21(15)17(23)18-12-4-5-13-11(8-12)9-16(22)19-13/h4-5,7-8,15H,2-3,6,9H2,1H3,(H,18,23)(H,19,22)
• InChIKey: GXRMJIDGLADFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-N-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-1-carboxamide
• 别名: 2-(5-methylisoxazol-3-yl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9557
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4113715
• LogD (pH = 7.4): 1.4113715
• Log P: 1.4113727
• 摩尔折射率: 90.8864 cm^3
• 极化性: 32.680763 Å^3
• 极化表面积: 87.47 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: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.69
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 2