5-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 794743
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4nc(cnc4C)C)c3)O)OCC2)c[nH]c(=O)cc1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C21H20N4O4/c1-12-9-22-13(2)19(24-12)15-7-16-11-25(5-6-29-20(16)17(26)8-15)21(28)14-3-4-18(27)23-10-14/h3-4,7-10,26H,5-6,11H2,1-2H3,(H,23,27)
• InChIKey: STBMRPVZUULPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.379192
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.044420164
• LogD (pH = 7.4): 0.040035278
• Log P: 0.044508047
• 摩尔折射率: 106.3812 cm^3
• 极化性: 41.349808 Å^3
• 极化表面积: 104.65 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: 6
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.94
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 2