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

• ChemBase编号: 528550
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CN2CCCC2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)CN1CCCC1
• InChI: InChI=1S/C20H23N3O3/c24-18-11-16(15-4-3-5-21-12-15)10-17-13-23(8-9-26-20(17)18)19(25)14-22-6-1-2-7-22/h3-5,10-12,24H,1-2,6-9,13-14H2
• InChIKey: QDUXEOOLDSGVMU-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]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 7-pyridin-3-yl-4-(pyrrolidin-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.606252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96568733
• LogD (pH = 7.4): 0.7824539
• Log P: 1.1201105
• 摩尔折射率: 99.2963 cm^3
• 极化性: 39.50401 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3