1-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 462466
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCC1)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C21H26N4O3/c1-15-20(27)25(18-9-3-2-8-17(18)22-15)14-19(26)23-10-5-11-24(13-12-23)21(28)16-6-4-7-16/h2-3,8-9,16H,4-7,10-14H2,1H3
• InChIKey: PJIIPJDCOHXRRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.254428
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5697363
• LogD (pH = 7.4): 0.5697525
• Log P: 0.5697527
• 摩尔折射率: 106.9576 cm^3
• 极化性: 40.109245 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 0.74
• LOG S: -2.62
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3