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

• ChemBase编号: 780989
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)CCc2nc[nH]c2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)CCc1c[nH]cn1
• InChI: InChI=1S/C22H23N3O3/c1-15-4-2-3-5-19(15)16-10-17-13-25(8-9-28-22(17)20(26)11-16)21(27)7-6-18-12-23-14-24-18/h2-5,10-12,14,26H,6-9,13H2,1H3,(H,23,24)
• InChIKey: UZGPOUWKMMLJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1H-imidazol-4-yl)propan-1-one
• 别名: 4-[3-(1H-imidazol-4-yl)propanoyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9078445
• LogD (pH = 7.4): 2.647457
• Log P: 2.7037766
• 摩尔折射率: 107.3783 cm^3
• 极化性: 42.250275 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 2.23
• LOG S: -3.86
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4