1-(5-methyl-1,3-benzoxazol-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 356920
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H20N4O2/c1-13-6-7-17-16(12-13)22-19(26-17)24-10-8-20(9-11-24)18(25)21-14-4-2-3-5-15(14)23-20/h2-7,12,23H,8-11H2,1H3,(H,21,25)
• InChIKey: NKBAGMGLYXYENI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3-benzoxazol-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(5-methyl-1,3-benzoxazol-2-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(5-methyl-1,3-benzoxazol-2-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0754187
• LogD (pH = 7.4): 3.0754263
• Log P: 3.0754278
• 摩尔折射率: 101.7247 cm^3
• 极化性: 38.24215 Å^3
• 极化表面积: 70.4 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: 3.54
• LOG S: -4.76
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 1