6-(4-phenyl-1,4-diazepane-1-carbonyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 650859
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N1CCN(c3ccccc3)CCC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c25-18-19(26)22-17-13-14(7-8-16(17)21-18)20(27)24-10-4-9-23(11-12-24)15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2,(H,21,25)(H,22,26)
• InChIKey: AFYPOGVWQMUSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-phenyl-1,4-diazepane-1-carbonyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-(4-phenyl-1,4-diazepane-1-carbonyl)-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-[(4-phenyl-1,4-diazepan-1-yl)carbonyl]-1,4-dihydro-2,3-quinoxalinedione

理论计算性质

JChem

• Acid pKa: 10.029747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6443774
• LogD (pH = 7.4): 1.7256755
• Log P: 1.7277983
• 摩尔折射率: 105.221 cm^3
• 极化性: 37.742203 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.22
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2