3-methyl-1-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 854634
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C20H23N5O3/c1-13-20(27)25(17-6-4-3-5-16(17)21-13)12-19(26)24-9-7-15(8-10-24)11-18-22-14(2)23-28-18/h3-6,15H,7-12H2,1-2H3
• InChIKey: HASJEVGEMSCCHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)quinoxalin-2-one
• 别名: 3-methyl-1-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.267555
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98991704
• LogD (pH = 7.4): 0.9899331
• Log P: 0.9899333
• 摩尔折射率: 105.8232 cm^3
• 极化性: 38.68152 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.36
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4