2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide

• ChemBase编号: 327131
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C1(=O)Nc2c(C1CC(=O)NCCN1C(=O)OCCC1)ccc(c2)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1ccc(c2)C)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H21N3O4/c1-11-3-4-12-13(16(22)19-14(12)9-11)10-15(21)18-5-7-20-6-2-8-24-17(20)23/h3-4,9,13H,2,5-8,10H2,1H3,(H,18,21)(H,19,22)
• InChIKey: GCUNQXKIPLVIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(6-methyl-2-oxo-1,3-dihydroindol-3-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide
• 别名: 2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.826649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42278296
• LogD (pH = 7.4): 0.4227814
• Log P: 0.422783
• 摩尔折射率: 88.9962 cm^3
• 极化性: 33.414257 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.72
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5