N-methyl-5-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}furan-2-carboxamide

• ChemBase编号: 518891
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C19H22N4O3/c1-20-17(24)16-7-6-13(26-16)12-23-15-5-3-2-4-14(15)22-19(18(23)25)8-10-21-11-9-19/h2-7,21-22H,8-12H2,1H3,(H,20,24)
• InChIKey: KJXHJWGMJOVLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-ylmethyl}furan-2-carboxamide
• 别名: N-methyl-5-[(3'-oxo-1'H-spiro[piperidine-4,2'-quinoxalin]-4'(3'H)-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 12.874029
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3024325
• LogD (pH = 7.4): -2.4107747
• Log P: -0.099928014
• 摩尔折射率: 98.7239 cm^3
• 极化性: 36.786983 Å^3
• 极化表面积: 86.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.37
• 极化表面积: 86.61 Å^2
• 可自由旋转的化学键: 3