N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase编号: 350508
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: C1(=O)Nc2c(C1CC(=O)NCc1cc(on1)c1occc1)cc(cc2)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1cc(C)cc2)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H17N3O4/c1-11-4-5-15-13(7-11)14(19(24)21-15)9-18(23)20-10-12-8-17(26-22-12)16-3-2-6-25-16/h2-8,14H,9-10H2,1H3,(H,20,23)(H,21,24)
• InChIKey: RXOXJENVDSIUFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.81665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4674816
• LogD (pH = 7.4): 1.4674801
• Log P: 1.4674817
• 摩尔折射率: 95.1229 cm^3
• 极化性: 36.397705 Å^3
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.84
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 5