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

• ChemBase编号: 356810
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)O)OCCN(C1)C(=O)CCCn1ncnc1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)CCCn1cncn1
• InChI: InChI=1S/C22H24N4O3/c1-16-4-6-17(7-5-16)18-11-19-13-25(9-10-29-22(19)20(27)12-18)21(28)3-2-8-26-15-23-14-24-26/h4-7,11-12,14-15,27H,2-3,8-10,13H2,1H3
• InChIKey: WTLBWNLMUQIEQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(4-methylphenyl)-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-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 7-(4-methylphenyl)-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: 9.650732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6107357
• LogD (pH = 7.4): 2.6085937
• Log P: 2.6110113
• 摩尔折射率: 122.5552 cm^3
• 极化性: 43.198822 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.62
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5