3-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 521151
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1C(CC(=O)N2CC=CC2)COCC1
• Canonical SMILES: O=C(N1CC=CC1)CC1COCCN1C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C19H20N4O4/c24-16(22-7-3-4-8-22)11-13-12-27-10-9-23(13)19(26)17-18(25)21-15-6-2-1-5-14(15)20-17/h1-6,13H,7-12H2,(H,21,25)
• InChIKey: UPKYUUGKZRSHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-{3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl}-1H-quinoxalin-2-one
• 别名: 3-({3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-morpholinyl}carbonyl)-2(1H)-quinoxalinone

理论计算性质

JChem

• Acid pKa: 10.998383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3813204
• LogD (pH = 7.4): 0.3812178
• Log P: 0.38132185
• 摩尔折射率: 101.859 cm^3
• 极化性: 36.916943 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.6
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3