1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-pyrrol-1-yl)butan-1-one

• ChemBase编号: 588993
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)C(n2cccc2)CC)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)n1cccc1
• InChI: InChI=1S/C22H23N3O3/c1-2-19(24-8-3-4-9-24)22(27)25-10-11-28-21-18(15-25)12-17(13-20(21)26)16-6-5-7-23-14-16/h3-9,12-14,19,26H,2,10-11,15H2,1H3
• InChIKey: ANCCDAZGXMAIQM-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-(1H-pyrrol-1-yl)butan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrrol-1-yl)butan-1-one
• 别名: 7-pyridin-3-yl-4-[2-(1H-pyrrol-1-yl)butanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9483452
• LogD (pH = 7.4): 3.0042307
• Log P: 3.00775
• 摩尔折射率: 106.4986 cm^3
• 极化性: 42.327118 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.06
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4