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

• ChemBase编号: 673590
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)c[nH]c(=O)cc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccc(=O)[nH]c1)c1ccccc1C
• InChI: InChI=1S/C22H20N2O4/c1-14-4-2-3-5-18(14)16-10-17-13-24(8-9-28-21(17)19(25)11-16)22(27)15-6-7-20(26)23-12-15/h2-7,10-12,25H,8-9,13H2,1H3,(H,23,26)
• InChIKey: GOQZXASCOMUTRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[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: 9.597318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3446488
• LogD (pH = 7.4): 2.3419828
• Log P: 2.3446836
• 摩尔折射率: 106.9252 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