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

• ChemBase编号: 442326
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: N1(C(=O)c2[nH]c(=O)ccc2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H17N3O4/c24-17-10-14(13-3-2-6-21-11-13)9-15-12-23(7-8-27-19(15)17)20(26)16-4-1-5-18(25)22-16/h1-6,9-11,24H,7-8,12H2,(H,22,25)
• InChIKey: RAGOHDGTNQJZMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.282783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74672425
• LogD (pH = 7.4): 0.8000335
• Log P: 0.8061624
• 摩尔折射率: 101.0332 cm^3
• 极化性: 38.702686 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.68
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2