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

• ChemBase编号: 720753
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=c1oc2c(n1CCN1CCC3(CC1)Nc1ccccc1NC3=O)cccc2
• InChI: InChI=1S/C21H22N4O3/c26-19-21(23-16-6-2-1-5-15(16)22-19)9-11-24(12-10-21)13-14-25-17-7-3-4-8-18(17)28-20(25)27/h1-8,23H,9-14H2,(H,22,26)
• InChIKey: YKXJROBFAVANKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69379866
• LogD (pH = 7.4): 1.0540062
• Log P: 1.6641843
• 摩尔折射率: 107.4577 cm^3
• 极化性: 40.04765 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.58
• LOG S: -4.16
• 极化表面积: 79.51 Å^2
• 可自由旋转的化学键: 3