N1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N2-methylpyrrolidine-1,2-dicarboxamide

• ChemBase编号: 381761
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C(=O)(N1C(C(=O)NC)CCC1)Nc1cc2c(N(C(=O)CO2)CC)cc1
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)N1CCCC1C(=O)NC
• InChI: InChI=1S/C17H22N4O4/c1-3-20-12-7-6-11(9-14(12)25-10-15(20)22)19-17(24)21-8-4-5-13(21)16(23)18-2/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: MJYLEOBFROPVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N2-methylpyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-N2-methylpyrrolidine-1,2-dicarboxamide
• 别名: N~1~-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N~2~-methylpyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.069914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16052456
• LogD (pH = 7.4): -0.16052544
• Log P: -0.16052456
• 摩尔折射率: 92.1125 cm^3
• 极化性: 34.61793 Å^3
• 极化表面积: 90.98 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: -0.25
• LOG S: -2.82
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3