ethyl 2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 653772
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(c1nc(co1)C(=O)OCC)CCC2
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C19H21N3O4/c1-3-25-16(23)14-11-26-18(20-14)22-10-6-9-19(12-22)13-7-4-5-8-15(13)21(2)17(19)24/h4-5,7-8,11H,3,6,9-10,12H2,1-2H3
• InChIKey: KESQJERWRRVIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6975248
• LogD (pH = 7.4): 2.6975248
• Log P: 2.4975247
• 摩尔折射率: 95.2303 cm^3
• 极化性: 35.991108 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.53
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4