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

• ChemBase编号: 834098
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)CCCn1cncn1
• InChI: InChI=1S/C20H21N5O3/c26-18-10-16(15-3-1-5-21-11-15)9-17-12-24(7-8-28-20(17)18)19(27)4-2-6-25-14-22-13-23-25/h1,3,5,9-11,13-14,26H,2,4,6-8,12H2
• InChIKey: RTOSXQYOVQVBIY-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]-4-(1H-1,2,4-triazol-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]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 7-pyridin-3-yl-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): 0.82026756
• LogD (pH = 7.4): 0.8763952
• Log P: 0.8799175
• 摩尔折射率: 115.3571 cm^3
• 极化性: 40.544323 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.35
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5