1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 775435
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CCN2OCCC2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)CCN1CCCO1
• InChI: InChI=1S/C20H23N3O4/c24-18-12-16(15-3-1-5-21-13-15)11-17-14-22(8-10-26-20(17)18)19(25)4-7-23-6-2-9-27-23/h1,3,5,11-13,24H,2,4,6-10,14H2
• InChIKey: BYMKRPMWSUUVFN-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-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 4-(3-isoxazolidin-2-ylpropanoyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601313
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5087786
• LogD (pH = 7.4): 0.5648182
• Log P: 0.56833935
• 摩尔折射率: 100.3033 cm^3
• 极化性: 40.194347 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.29
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4