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

• ChemBase编号: 414005
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: N1(C(=O)c2[nH]c(=O)ccc2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H20N2O4/c1-14-5-2-3-6-17(14)15-11-16-13-24(9-10-28-21(16)19(25)12-15)22(27)18-7-4-8-20(26)23-18/h2-8,11-12,25H,9-10,13H2,1H3,(H,23,26)
• InChIKey: BLHBZWPPUYMBTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3028755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5371919
• LogD (pH = 7.4): 2.5321958
• Log P: 2.5372562
• 摩尔折射率: 108.2313 cm^3
• 极化性: 41.36061 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.96
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2