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

• ChemBase编号: 493229
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nc(no1)CN1C(=O)C2(Nc3c1cccc3)CCNCC2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1onc(n1)CN1c2ccccc2NC2(C1=O)CCNCC2)C
• InChI: InChI=1S/C18H22N6O3/c1-23(2)16(25)15-20-14(22-27-15)11-24-13-6-4-3-5-12(13)21-18(17(24)26)7-9-19-10-8-18/h3-6,19,21H,7-11H2,1-2H3
• InChIKey: GIAMVMAVCGPGNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.867251
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5810852
• LogD (pH = 7.4): -2.58806
• Log P: -0.26416275
• 摩尔折射率: 100.9562 cm^3
• 极化性: 36.935963 Å^3
• 极化表面积: 103.6 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: 6
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.36
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 3