1-(2-methyl-1-benzofuran-7-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 646378
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c2oc(cc2ccc1)C
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H21N3O3/c1-14-13-15-5-4-6-16(19(15)28-14)20(26)25-11-9-22(10-12-25)21(27)23-17-7-2-3-8-18(17)24-22/h2-8,13,24H,9-12H2,1H3,(H,23,27)
• InChIKey: KRDOCMOYHCACEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1-benzofuran-7-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-methyl-1-benzofuran-7-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2-methyl-1-benzofuran-7-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.07977
• LogD (pH = 7.4): 2.0797687
• Log P: 2.07977
• 摩尔折射率: 108.9791 cm^3
• 极化性: 40.827045 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.93
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 1