1'-(5-phenyl-1,2-oxazole-3-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 671871
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H19N3O3/c26-20(18-14-19(28-24-18)15-6-2-1-3-7-15)25-12-10-22(11-13-25)16-8-4-5-9-17(16)23-21(22)27/h1-9,14H,10-13H2,(H,23,27)
• InChIKey: XENYTKGAYHONOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-phenyl-1,2-oxazole-3-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(5-phenyl-1,2-oxazole-3-carbonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(5-phenylisoxazol-3-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8128455
• LogD (pH = 7.4): 2.8128448
• Log P: 2.8128455
• 摩尔折射率: 106.2107 cm^3
• 极化性: 40.486042 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 1.83
• LOG S: -3.48
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2