1-{2-[2-(2-methoxyethyl)morpholin-4-yl]-2-oxoethyl}-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 425220
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)C(=O)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C18H23N3O4/c1-13-18(23)21(16-6-4-3-5-15(16)19-13)12-17(22)20-8-10-25-14(11-20)7-9-24-2/h3-6,14H,7-12H2,1-2H3
• InChIKey: ZXNUEFBNPYMCFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methoxyethyl)morpholin-4-yl]-2-oxoethyl}-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-{2-[2-(2-methoxyethyl)morpholin-4-yl]-2-oxoethyl}-3-methylquinoxalin-2-one
• 别名: 1-{2-[2-(2-methoxyethyl)morpholin-4-yl]-2-oxoethyl}-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.21911
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.06564905
• LogD (pH = 7.4): 0.065664805
• Log P: 0.065665014
• 摩尔折射率: 94.4243 cm^3
• 极化性: 35.506325 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.2
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5