1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione

• ChemBase编号: 458327
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CC(C(=O)C)C)C1
• Canonical SMILES: CC(=O)C(CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C20H22N2O4/c1-13(14(2)23)8-19(25)22-6-7-26-20-17(12-22)9-16(10-18(20)24)15-4-3-5-21-11-15/h3-5,9-11,13,24H,6-8,12H2,1-2H3
• InChIKey: OVGRRDVXYNFSGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
• 别名: 5-(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-3-methyl-5-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 9.601313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.576398
• LogD (pH = 7.4): 1.6322837
• Log P: 1.6358029
• 摩尔折射率: 97.3452 cm^3
• 极化性: 38.775795 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.56
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4