3-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 546370
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCN(Cc2nc3c([nH]c2=O)cccc3)CC1C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1nc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)19-13-24(10-9-20(26)25(19)11-15-7-8-15)12-18-21(27)23-17-6-4-3-5-16(17)22-18/h3-6,14-15,19H,7-13H2,1-2H3,(H,23,27)
• InChIKey: IXOHGEBBCDFESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-1H-quinoxalin-2-one
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.458718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88627017
• LogD (pH = 7.4): 2.2453697
• Log P: 2.3889818
• 摩尔折射率: 108.1706 cm^3
• 极化性: 40.404354 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.33
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5